JAZL/ChemGist-CHON huggingface dataset:
Compound: Taspine
SMILES: O=c1oc2c3c(c(=O)oc4c3c1c(cc4OC)CCN(C)C)ccc2OC
InChIKey: MTAWKURMWOXCEO-UHFFFAOYSA-N
Synonyms: Taspine, 602-07-3, V53XN9L07O, NSC-688259, DTXSID60975624, (1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 1-(2-(dimethylamino)ethyl)-3,8-dimethoxy-, RefChem:187494, DTXCID70202716, Thaspine, 1-(2-(Dimethylamino)ethyl)-3,8-dimethoxychromeno[5,4,3-cde]chromene-5,10-dione, CHEMBL470867, 5-[2-(dimethylamino)ethyl]-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione, Taspin, NSC76022, NSC-76022, NSC618155, UNII-V53XN9L07O, taspine [M+H]+, 1-[2-(Dimethylamino)ethyl]-3,8-dimethoxy-[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, orb1681609, SCHEMBL22452213, SCHEMBL29795214, BDBM50241808, MFCD09837996, NSC688259, AKOS027326755, 1-(2-(Dimethylamino)ethyl)-3,8-dimethoxychromeno(5,4,3-cde)chromene-5,10-dione hydrochloride, 2-dimethylaminoethyl(dimethoxy)[?]dione, DA-67942, NCI60_031857, NCI60_041671, HY-131502, H63931, Q5486808, {1-(2-dimethylaminoethyl)-3,8-dimethoxychromeno[5,4,3-cde]chromene-5,10-dione}, 1-[2-(Dimethylamino)ethyl]-3,8-dimethoxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione
Theoretical properties:
molecular_formula: C20H19NO6
molecular_weight: 369.4 g/mol
exact_mass: 369.12123733 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 5
heavy_atom_count: 27
topological_polar_surface_area: 74.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: TASPINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Taspine is an alkaloid which acts as a potent acetylcholinesterase inhibitor and cicatrizant. It is found in various plants including Magnolia x soulangeana and Croton lechleri.
The first total synthesis was reported by T. Ross Kelly and Roger L. Xie in 1998.
Compound: CHRYSOSPORIDE
SMILES: O=C1N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@@H](C(N[C@H]1C(C)C)=O)CC(C)C)=O)CC(C)C)CC(C)C)C
InChIKey: IJSHLVSQYSNTII-IFLJBQAJSA-N
Synonyms: CHRYSOSPORIDE, DTXSID00582134, 916058-13-4, (3R,6S,9R,12S,15S)-3-methyl-9,12,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone, RefChem:126040, DTXCID80532899, Cyclo(D-alanyl-L-leucyl-L-leucyl-D-leucyl-L-valyl), CHEMBL471885, SCHEMBL30609551, CHEBI:211337, cyclo-(L-Val-D-Ala-L-Leu-L-Leu-D-Leu), Q5114943
Theoretical properties:
molecular_formula: C26H47N5O5
molecular_weight: 509.7 g/mol
exact_mass: 509.35771962 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 36
topological_polar_surface_area: 146 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Chrysosporide is an oligopeptide.
chembl: CHRYSOSPORIDE is a protein listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Chrysosporide is a cyclic pentapeptide. It is isolated from the mycoparasitic fungus Sepedonium chrysospermum, found in New Zealand.
Compound: 4(2'-aminoethyl)amino-1,8-dimethylimidazo(1,2-a)quinoxaline
SMILES: n1c(NCCN)c2ncc(n2c3c1ccc(c3)C)C
InChIKey: PSPFQEBFYXJZEV-UHFFFAOYSA-N
Synonyms: 4(2'-aminoethyl)amino-1,8-dimethylimidazo(1,2-a)quinoxaline, RefChem:911785, 445430-58-0, BMS-345541 free base, IKK Inhibitor III, BMS-345541, N1-(1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine, N'-(1,8-dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine, 1,2-Ethanediamine, N-(1,8-dimethylimidazo(1,2-a)quinoxalin-4-yl)-, 26SU0NEF5F, N1-(1,8-Dimethylimidazo[1,2-a]quinoxalin-4-yl)-1,2-ethanediamine, 1,2-Ethanediamine, N1-(1,8-dimethylimidazo(1,2-a)quinoxalin-4-yl)-, BMS-345541(free base), IKK Inhibitor III, UNII-26SU0NEF5F, 445430-58-0 (free base), Kinome_3215, SCHEMBL118886, BMS345541 (free base), CHEMBL249697, GTPL5669, orb1300867, SCHEMBL29670419, BDBM25919, CHEBI:91340, DTXSID60196216, PSPFQEBFYXJZEV-UHFFFAOYSA-N, GLXC-08077, HMS2043P05, HMS3653F06, EX-A2033, VSA43058, MFCD18089812, s8044, AKOS027301564, CCG-267014, CS-1238, NCGC00165761-01, NCGC00165761-02, NCGC00165761-10, AC-33134, AS-76298, DA-42424, HY-10519, SW219432-1, D94989, CU-00000000044-1, Q4836000, BRD-K13566078-001-01-5, BRD-K13566078-001-02-3, BRD-K13566078-003-06-0, 4(2'-aminoethyl)amino-1,8-dimethylimidazo(1,2-a) quinoxaline, N~1~-(1,8-Dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine, N-(2-aminoethyl)-3,12-dimethyl-2,5,8-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),3,5,7,9,11-hexaen-7-amine
Theoretical properties:
molecular_formula: C14H17N5
molecular_weight: 255.32 g/mol
exact_mass: 255.14839556 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 68.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N'-(1,8-dimethyl-4-imidazo[1,2-a]quinoxalinyl)ethane-1,2-diamine is a quinoxaline derivative.
chembl: BMS-345541 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: BMS-345541, developed by Merck KGaA, is an anti-inflammatory, cell-permeable quinoxaline compound. It is an allosteric site-binding inhibitor with a primary target of IKK-2 and blocks the NF-κB-dependent transcription in mice.
It has no approvals for human/medical use or for use in clinical trials. No clinical trials mention it.
Compound: Cryptolepine
SMILES: n1c2-c(n(c3ccccc3c2)C)c4c1cccc4
InChIKey: KURWKDDWCJELSV-UHFFFAOYSA-N
Synonyms: Cryptolepine, 480-26-2, CCRIS 9019, 5-methylindolo[3,2-b]quinoline, 5H-Quindoline, 5-methyl-, OF1UIT4RDH, CHEBI:3930, DTXSID6037645, 5-methylindolo(3,2-b)quinoline, RefChem:128608, DTXCID4017645, 5-methylquinolo(2',3'-3,2)indole, 5-METHYL-5H-INDOLO[3,2-B]QUINOLINE, NSC647765, 5-Methyl-5H-quindoline hydrate, 5-Methylquindoline, UNII-OF1UIT4RDH, C09142, SCHEMBL542771, CHEMBL119096, SCHEMBL30419030, KURWKDDWCJELSV-UHFFFAOYSA-N, BDBM50412201, BDBM50589259, Q5190964, 5-methylindolo[3,2-b]quinoline; 5-Methyl-5H-quindoline hydrate; Cryptolepine hydrate;
Theoretical properties:
molecular_formula: C16H12N2
molecular_weight: 232.28 g/mol
exact_mass: 232.100048391 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 17.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cryptolepine is an organic heterotetracyclic compound that is 5H-indolo[3,2-b]quinoline in which the hydrogen at position N-5 is replaced by a methyl group. It has a role as an antineoplastic agent, an antimalarial, a cysteine protease inhibitor, an anti-inflammatory agent and a plant metabolite. It is an organonitrogen heterocyclic compound, an organic heterotetracyclic compound and an indole alkaloid.
chebi: An organic heterotetracyclic compound that is 5<em>H</em>-indolo[3,2-<em>b</em>]quinoline in which the hydrogen at position N-5 is replaced by a methyl group.
chembl: CRYPTOLEPINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cryptolepine is an alkaloid with antimalarial and cytotoxic properties, in vitro and in mice. It is able to intercalate into DNA at the cytosine-cytosine sites. Because of its toxicity, Cryptolepine is not considered appropriate for use as an anti-malarial drug in humans.
Cryptolepine can be found in the roots of the West African plant, Cryptolepis sanguinolenta.
Compound: Sabarubicin
SMILES: O=C1c2c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]4O[C@H]([C@@H](O[C@@H]5O[C@H]([C@@H](O)[C@H](C5)N)C)[C@H](C4)O)C)c(c2C(=O)c6c1cccc6)O
InChIKey: VQHRZZISQVWPLK-UIRGBLDSSA-N
Synonyms: Sabarubicin, 211100-13-9, sabarubicina, sabarubicine, XS499WOZ93, (7S,9S)-7-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione, DTXSID30870233, 4-demethoxy-7-O-(2,6-dideoxy-4-O-(2,3,6-trideoxy-3-amino-alpha-L-lyxo-hexopyranosyl)-alpha-L-lyxo-hexopyranosyl)-adriamycinone, sabarubicinum, (7S,9S)-7-((2R,4S,5S,6S)-5-((2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione, (7S,9S)-7-((4-O-(3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-6,9,11-trihydroxy-9-(hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione, (7S,9S)-7-{(4-O-(3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)oxy}-6,9,11-trihydroxy-9-(hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione, BMS-195615, RefChem:180742, DTXCID30820839, Sabarubicin [INN], (1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 4-O-(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)-2,6-dideoxy-alpha-L-lyxo-hexopyranoside, 5,12-Naphthacenedione, 7-[[4-O-(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-, (7S,9S)-, SABARUBICIN [MART.], UNII-XS499WOZ93, SABARUBICIN [WHO-DD], orb1739584, SCHEMBL5953752, CHEMBL1230227, SCHEMBL29372329, SCHEMBL29378956, 4'-(O-ALPHA-L-DAUNOSAMINYL)-4-DEMETHOXYDOXORUBICIN, MEN 10959, DB12410, DA-57623, HY-13745, CS-0007770, NS00069604, Q7395917, 5,12-Naphthacenedione, 7-((4-O-(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)-2,6-dideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-9-(hydroxyacetyl)-, (7S,9S)-, HEXOPYRANOSYL)-2,6-DIDEOXY-A-L-LYXO-HEXOPYRANOSYL)OXY)-6,9,11-TRIHYDROXY-9-(HYDROXYACETYL)-7,8,9,10-TETRAHYDROTETRACENE-5,12-DIONE
Theoretical properties:
molecular_formula: C32H37NO13
molecular_weight: 643.6 g/mol
exact_mass: 643.22649023 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 6
heavy_atom_count: 46
topological_polar_surface_area: 236 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: SABARUBICIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Sabarubicin (MEN-10755), a disaccharide analog of doxorubicin, is used for the treatment of small cell lung cancer (SCLC). It has been seen to show superior antitumour efficacy, which is purported to be linked to the activation of p53-independent apoptosis
Compound: Nortilidine
SMILES: O=C(OCC)[C@]1(c2ccccc2)[C@@H](NC)C=CCC1
InChIKey: PDJZPNKVLDWEKI-GOEBONIOSA-N
Synonyms: Nortilidine, 38677-94-0, 7145G6817J, DTXSID10191973, 3-Cyclohexene-1-carboxylic acid, 2-(methylamino)-1-phenyl-, ethyl ester, (1R,2S)-rel-, RefChem:854762, DTXCID50114464, ethyl (1R,2S)-2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate, (-)-nortilidine, UNII-7145G6817J, (1R,2S)-nortilidine, (1R,2S)-(-)-nortilidine, SCHEMBL4534058, CHEBI:77841, PDJZPNKVLDWEKI-GOEBONIOSA-N, NS00006022, Q27147451, 1-PHENYL-1-TRANS-CARBETHOXY-2-METHYLAMINOCYCLOHEX-3-ENE, ethyl trans-(-)-2-(methylamino)-1-phenyl-3-cyclohexene-1-carboxylate, 3-CYCLOHEXENE-1-CARBOXYLIC ACID, 2-(METHYLAMINO)-1-PHENYL-, ETHYL ESTER, TRANS-, 3-Cyclohexene-1-carboxylic acid, 2-(methylamino)-1-phenyl-, ethyl ester, trans-(+-)-, Ethyl (1R,6S)-6-(methylamino)-3,6-dihydro[1,1'-biphenyl]-1(2H)-carboxylate, 3-CYCLOHEXENE-1-CARBOXYLIC ACID, 2-(METHYLAMINO)-1-PHENYL-, ETHYL ESTER, TRANS-(+/-)-
Theoretical properties:
molecular_formula: C16H21NO2
molecular_weight: 259.34 g/mol
exact_mass: 259.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 19
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (1R,2S)-nortilidine is an ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate that is ent-dextilidine in which one of the methyl groups attached to the nitrogen is replaced by hydrogen. ent-Dextilidine is metabolised to (1R,2S)-nortilidine by the liver. It has a role as a drug metabolite and a NMDA receptor antagonist. It is an enantiomer of a (1S,2R)-nortilidine.
chebi: An ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate that is <em>ent</em>-dextilidine in which one of the methyl groups attached to the nitrogen is replaced by hydrogen. <em>ent</em>-Dextilidine is metabolised to (1<i>R</i>,2<i>S</i>)-nortilidine by the liver.
wikipedia: Nortilidine is the major active metabolite of tilidine. It is formed from tilidine by demethylation in the liver. The racemate has opioid analgesic effects roughly equivalent in potency to that of morphine. The (1R,2S)-isomer has NMDA antagonist activity. The drug also acts as a dopamine reuptake inhibitor. The reversed-ester of nortilidine is also known, as is the corresponding analogue with the cyclohexene ring replaced by cyclopentane, which have almost identical properties to nortilidine.
Compound: SCHEMBL27618015
SMILES: O=C(N[C@H](C(=O)N1CCC(OCC(=O)OCC)CC1)C)c2ccc(C(=N)NO)cc2
InChIKey: WBNUCLPUOSXSNJ-ZDUSSCGKSA-N
Synonyms: SCHEMBL27618015, DTXSID90938247, NS00124705, Ethyl [(1-{N-[4-(N'-hydroxycarbamimidoyl)benzoyl]-L-alanyl}piperidin-4-yl)oxy]acetate, Ethyl [(1-{N-[4-(N'-hydroxycarbamimidoyl)benzoyl]alanyl}piperidin-4-yl)oxy]acetate
Theoretical properties:
molecular_formula: C20H28N4O6
molecular_weight: 420.5 g/mol
exact_mass: 420.20088463 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 9
heavy_atom_count: 30
topological_polar_surface_area: 144 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: SIBRAFIBAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Ro-44-3888
SMILES: O=C(N[C@H](C(=O)N1CCC(OCC(=O)O)CC1)C)c2ccc(C(=N)N)cc2
InChIKey: BHOGTSLQMNCJHA-NSHDSACASA-N
Synonyms: Ro-44-3888, 144412-18-0, F23PXB8U2L, RO443888, RefChem:930840, Ro 44-3888, sibrafiban (active form), CHEMBL65267, {1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid, XQS, orb2814937, SCHEMBL7284509, DTXSID101029735, BDBM50003867, Q7339192, ((1-((2S)-2-(4-Carbamimidoylbenzamido)propanoyl)piperidin-4-yl)oxy)acetic acid, ({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid, {1-[(S)-2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid, 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetic acid, ({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid; Ro-44-3888, {1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-1,2,3,4-tetrahydro-pyridin-4-yloxy}-acetic acid(Ro 44-3888), 2-[[1-[(2S)-2-[[4-(Aminoiminomethyl)benzoyl]amino]-1-oxopropyl]-4-piperidinyl]oxy]acetic acid, Acetic acid, 2-[[1-[(2S)-2-[[4-(aminoiminomethyl)benzoyl]amino]-1-oxopropyl]-4-piperidinyl]oxy]-
Theoretical properties:
molecular_formula: C18H24N4O5
molecular_weight: 376.4 g/mol
exact_mass: 376.17466988 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 7
heavy_atom_count: 27
topological_polar_surface_area: 146 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: RO-44-3888 is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Ro 44-3888 is a non-peptidic, selective and reversible glycoprotein IIb/IIIa inhibitor. It is the active metabolite of sibrafiban. It was being investigated as a treatment for heart conditions, including myocardial infarctions. The development of Ro 44-3888 and sibrafiban was discontinued in 1999 following unfavorable Phase III efficacy data.
Compound: Cymserine
SMILES: O=C(Oc1cc2c(N(C)[C@@H]3[C@]2(CCN3C)C)cc1)Nc4ccc(C(C)C)cc4
InChIKey: NKJRRVBTMYRXRB-GGAORHGYSA-N
Synonyms: Cymserine, 145209-39-8, (-)-Cymserine, EOI96371PZ, DTXSID10432696, RefChem:905546, DTXCID20383524, 4-ISOPROPYLPHENSERINE, UNII-EOI96371PZ, cymserine.tartaric acid, Carbamic acid, N-(4-(1-methylethyl)phenyl)-, (3aS,8aR)-1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)indol-5-yl ester, Carbamic acid, N-[4-(1-methylethyl)phenyl]-, (3aS,8aR)-1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo[2,3-b]indol-5-yl ester, CHEMBL129837, orb1738873, SCHEMBL29406900, BDBM10960, (3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-[4-(propan-2-yl)phenyl]carbamate, [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate, PD182241, (3aS,8aR)-1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl [4-(propan-2-yl)phenyl]carbamate
Theoretical properties:
molecular_formula: C23H29N3O2
molecular_weight: 379.5 g/mol
exact_mass: 379.22597718 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 28
topological_polar_surface_area: 44.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: 4-ISOPROPYLPHENSERINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cymserine is a drug related to physostigmine, which acts as a reversible cholinesterase inhibitor, with moderate selectivity (15 times) for the plasma cholinesterase enzyme butyrylcholinesterase, and relatively weaker inhibition of the better-known acetylcholinesterase enzyme. This gives it a much more specific profile of effects that may be useful for treating Alzheimer's disease without producing side effects such as tremors, lacrimation, and salivation that are seen with the older nonselective cholinesterase inhibitors currently used for this application, such as donepezil.
Compound: Hopeaphenol
SMILES: O1c2c3c(cc(c2)O)[C@H]([C@H](c4ccc(O)cc4)c5c([C@H]3[C@@H]1c6ccc(O)cc6)cc(O)cc5O)[C@@H]7c8c9c(O[C@H]([C@@H]9c%10c([C@H]7c%11ccc(O)cc%11)c(O)cc(O)c%10)c%12ccc(O)cc%12)cc(c8)O
InChIKey: YQQUILZPDYJDQJ-KGDQSQJYSA-N
Synonyms: Hopeaphenol, (-)-Hopeaphenol, DTXSID801029736, NSC-661748, 17912-85-5, 8K2E6922LC, (1R,8R,9S,16R)-8,16-bis(4-hydroxyphenyl)-9-((1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo(8.6.1.02,7.014,17)heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl)-15-oxatetracyclo(8.6.1.02,7.014,17)heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol, (1R,8R,9S,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol, RefChem:67855, DTXCID401514945, 8,16-bis(4-hydroxyphenyl)-9-(4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo(8.6.1.02,7.014,17)heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl)-15-oxatetracyclo(8.6.1.02,7.014,17)heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol, CHEMBL384120, SCHEMBL14255847, BDBM50362641, (1R,1'R,6S,6'S,7R,7'R,11bR,11'bR)-1,1',6,6',7,7',11b,11'b-Octahydro-1,1',7,7'-tetrakis(4-hydroxyphenyl)[6,6'-bibenzo[6,7]cyclohepta[1,2,3-cd]benzofuran]-4,4',8,8',10,10'-hexol, [6,6'-Bibenzo[6,7]cyclohepta[1,2,3-cd]benzofuran]-4,4',8,8',10,10'-hexol, 1,1',6,6',7,7',11b,11'b-octahydro-1,1',7,7'-tetrakis(4-hydroxyphenyl)-, [1alpha,6beta(1'R*,6'S*,7'R*,11'R*),7alpha,11balpha]-(-)-, [6,6'-Bibenzo[6,7]cyclohepta[1,2,3-cd]benzofuran]-4,4',8,8',10,10'-hexol, 1,1',6alpha,6'alpha,7,7',11bbeta,11'bbeta-octahydro-1alpha,1'alpha,7alpha,7'alpha-tetrakis(p-hydroxyphenyl)-
Theoretical properties:
molecular_formula: C56H42O12
molecular_weight: 906.9 g/mol
exact_mass: 906.26762677 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 10
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 5
heavy_atom_count: 68
topological_polar_surface_area: 221 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hopeaphenol is a stilbenoid. It is a resveratrol tetramer. It has been first isolated from Dipterocarpaceae like Shorea ovalis. It has also been isolated from wines from North Africa.
It shows an opposite effect to vitisin A on apoptosis of myocytes isolated from adult rat heart.
SMILES: O=C(O)CCC(/N=N/C(C#N)(CCC(=O)O)C)(C#N)C
InChIKey: VFXXTYGQYWRHJP-FOCLMDBBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Tris(2-pyridylmethyl)amine
SMILES: n1c(cccc1)CN(Cc2ncccc2)Cc3ncccc3
InChIKey: VGUWFGWZSVLROP-UHFFFAOYSA-N
Synonyms: Tris(2-pyridylmethyl)amine, 16858-01-8, NSC-663674, V4CE3X87Z3, DTXSID70327519, tris-picolylamine, TPA cpd, RefChem:192092, DTXCID10199550, 605-519-1, 1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine, 2-Pyridinemethanamine, N,N-bis(2-pyridinylmethyl)-, TPMA, tris(pyridin-2-ylmethyl)amine, MFCD14708176, Tris(2-pyridinylmethyl)amine, NSC663674, 1-(pyridin-2-yl)-N,N-bis(pyridin-2-ylmethyl)methanamine, (Tris(pyridin-2-ylmethyl)amine), Pyridine, 2,2,2-(nitrilotris(methylene))tri-, N,N-Bis(2-pyridinylmethyl)-2-pyridinemethanamine, 1-(2-pyridyl)-N,N-bis(2-pyridylmethyl)methanamine, Tripicolylamine, Tri-(2-picolyl)amine, UNII-V4CE3X87Z3, ris(pyridin-2-ylmethyl)amine, tris-(2-pyridylmethyl)-amine, SCHEMBL138261, SCHEMBL28308405, Tris(2-pyridylmethyl)amine, 98%, N,N,N-Tris(2-pyridinylmethyl)amine, AKOS015914844, DS-9113, FD15008, N,N,N-tris(pyridin-2-yl-methyl)amine, BP-14177, SY053015, DB-050563, CS-0085667, T2671, pyridine, 2-[bis(2-pyridylmethyl)]aminomethyl-, 2-Pyridinyl-N,N-bis(2-pyridinylmethyl)methanamine, F475242, Q7843933, 1-(Pyridin-2-yl)-N,N-bis[(pyridin-2-yl)methyl]methanamine
Theoretical properties:
molecular_formula: C18H18N4
molecular_weight: 290.4 g/mol
exact_mass: 290.153146591 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 22
topological_polar_surface_area: 41.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tris(2-pyridylmethyl)amine (abbreviated TPMA or TPA) is an organic compound with the formula (C5H4NCH2)3N.  It is a tertiary amine with three picolyl substituents.  It is a white solid that is soluble in polar organic solvents.  It is a ligand in coordination chemistry.
The ligand is prepared by the alkylation of 2-picolylamine by picolyl chloride:

2 C5H4NCH2Cl  +  C5H4NCH2NH2   →  (C5H4NCH2)3N  +  2 HCl
TPMA is a tripodal ligand, often used to simulate the coordination environment within some proteins. It is also used as a copper ligand in ATRP.
Compound: triazane
SMILES: N(N)N
InChIKey: PYHOFAHZHOBVGV-UHFFFAOYSA-N
Synonyms: triazane, 14451-01-5, CHEBI:50155, DTXSID60332238, RefChem:190865, DTXCID60283332, SCHEMBL51759, SCHEMBL608406, SCHEMBL1101296, SCHEMBL1719154, SCHEMBL1804068, SCHEMBL2110309, SCHEMBL8615175, Q60629
Theoretical properties:
molecular_formula: H5N3
molecular_weight: 47.060 g/mol
exact_mass: 47.048347172 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 64.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Triazane is a nitrogen hydride.
wikipedia: Triazane is an inorganic compound with the chemical formula NH2NHNH2 or N3H5. Triazane is the third simplest acyclic azane after ammonia and hydrazine. It can be synthesized from hydrazine but is unstable and cannot be isolated in the free base form, only as salt forms such as triazanium sulfate. Attempts to convert triazanium salts to the free base release only diazene and ammonia. Triazane has been stabilized as a complex ion with zeolitic silver structures. Triazane has also been synthesized in electron-irradiated ammonia ices and detected as a stable gas-phase product after sublimation.