JAZL/ChemGist-CHON huggingface dataset:
Compound: N,N-dimethylpyrazin-2-amine
SMILES: n1c(N(C)C)cncc1
InChIKey: UUINNXPPLPDRQX-UHFFFAOYSA-N
Synonyms: N,N-dimethylpyrazin-2-amine, Ampyzine, 5214-29-9, N,N-Dimethyl-2-pyrazinamine, Ampyzine [INN], 630GTK993N, UNII-630GTK993N, Pyrazinamine, N,N-dimethyl-, Ampizina, pyrazine, 2-dimethylamino-, (DIMETHYLAMINO)PYRAZINE, SCHEMBL160265, SCHEMBL972066, orb2815058, SCHEMBL1515180, SCHEMBL1515282, 2-Pyrazinamine, N,N-dimethyl-, CHEMBL2110770, N,N-Dimethyl-2-pyrazinamine #, SCHEMBL18226427, SCHEMBL30627403, DTXSID80200147, UUINNXPPLPDRQX-UHFFFAOYSA-N, MFCD00868081, AKOS027441792, HS-4543, DB-403525, AB01563131_01, Q4748577
Theoretical properties:
molecular_formula: C6H9N3
molecular_weight: 123.16 g/mol
exact_mass: 123.079647300 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 29 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: AMPYZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ampyzine (INNTooltip International Nonproprietary Name), also known as dimethylaminopyrazine or as ampyzine sulfate (USANTooltip United States Adopted Name) in the case of the sulfate salt (developmental code name W-3580B), is a drug described as a "central stimulant" or "CNS stimulant" and "euphoriant". It is said to be a monoamine oxidase inhibitor (MAOI). Ampyzine was first described in the scientific literature by 1960.
An analogue of ampyzine is triampyzine (3,5,6-trimethylampyzine; developmental code name W-3976B). This drug is described as an anticholinergic and antisecretory agent.
Compound: TOLIMIDONE
SMILES: O=c1ncc(Oc2cc(ccc2)C)c[nH]1
InChIKey: HJQILFPVRNHTIG-UHFFFAOYSA-N
Synonyms: TOLIMIDONE, 41964-07-2, MLR-1023, CP-26154, 5-(3-methylphenoxy)-1H-pyrimidin-2-one, 5-(3-methylphenoxy)-2(1h)-pyrimidinone, MU3JD8E9IS, CP-26,154, NSC-314335, DTXSID50194786, RefChem:190291, 5-m-Tolyloxy-pyrimidin-2-ol, DTXCID90117277, 5-(m-tolyloxy)pyrimidin-2(1H)-one, MLR 1023, 2(1H)-Pyrimidinone, 5-(3-methylphenoxy)-, MFCD00866900, MLR-1003, Tolimidone (USAN), CP 26154, TOLIMIDONE [USAN], Tolimidone [USAN:INN], UNII-MU3JD8E9IS, Tolimidona, TOLIMIDONE [INN], CHEMBL8030, Tolimidone (MLR-1023), TOLIMIDONE [WHO-DD], MLS006012600, SCHEMBL637505, GTPL9433, orb1300367, SCHEMBL21168610, SCHEMBL31396447, GLXC-02728, HMS3749I15, 5-(3-methylphenoxy)pyrimidin-2-ol, EX-A1338, RBA96407, BDBM50545405, EBC-50110, NSC314335, s8321, 5-(m-Tolyloxy)-2(1H)-pyrimidinone, AKOS000282153, CCG-266597, CS-7936, NSC 314335, SB17288, NCGC00370768-01, NCGC00370768-04, 5-(3-methylphenoxy)pyrimidin-2(1H)-one, AC-37077, AS-16416, DA-78528, HY-59047, SMR004704144, 5-(3-Methylphenoxy)- 2(1H)-pyrimidinone, MLR-1023, >=98% (HPLC), NS00125071, D06182, EN300-1599855, Q7814266, BRD-K41772907-001-01-2, BRD-K41772907-001-02-0
Theoretical properties:
molecular_formula: C11H10N2O2
molecular_weight: 202.21 g/mol
exact_mass: 202.074227566 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 50.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: TOLIMIDONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Tolimidone (CP-26154; MLR-1023) is a compound which was discovered by scientists at Pfizer, was found to stimulate secretion of gastric mucosa, and was in development by Pfizer as a drug candidate to treat gastric ulcers but was abandoned.  After the patent on the compound expired, scientists at the company Melior Discovery identified it as a potential drug candidate for diabetes through a phenotypic screen.  The company proceeded to show that MLR-1023 is an allosteric activator of Lyn kinase with an EC50 of 63 nM. As of 2012 Melior was repurposing it for diabetes.  In June 2016, the company reported positive results from their Phase 2a clinical study in diabetic subjects
Compound: 6-(2-Aminopropyl)tetralin
SMILES: NC(Cc1cc2c(CCCC2)cc1)C
InChIKey: UTVKUFYOPJCDPE-UHFFFAOYSA-N
Synonyms: 6-(2-Aminopropyl)tetralin, 6-APT, F26UB8P44X, UNII-F26UB8P44X, 3160-20-1, 2-Naphthaleneethylamine, 5,6,7,8-tetrahydro-alpha-methyl-, CHEMBL331488, SCHEMBL19815749, SCHEMBL30457617, DTXSID201029471, Q4641531, 2-NAPHTHALENEETHYLAMINE, 5,6,7,8-TETRAHYDRO-.ALPHA.-METHYL-
Theoretical properties:
molecular_formula: C13H19N
molecular_weight: 189.30 g/mol
exact_mass: 189.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 26 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: 6-(2-Aminopropyl)tetralin (6-APT), also sometimes called tetralinylaminopropane (TAP), is a drug of the amphetamine class which acts as a selective serotonin releasing agent (SSRA). It has IC50 values of 121 nM, 6,436 nM, and 3,371 nM for inhibiting the reuptake of serotonin, dopamine, and norepinephrine, respectively. Though it possesses an appreciable in vitro profile, in animal drug discrimination studies it was not found to substitute for MMAI or amphetamine and to only partially substitute for MBDB. This parallels Alexander Shulgin's finding that EDMA (the 1,4-benzodioxine analogue of 6-APT) is limitedly active, and appears to indicate that the pharmacokinetics of both EDMA and 6-APT may not be favorable.
Compound: 1,3-BENZODIOXOLE
SMILES: O1c2c(cccc2)OC1
InChIKey: FTNJQNQLEGKTGD-UHFFFAOYSA-N
Synonyms: 1,3-BENZODIOXOLE, 274-09-9, 1,2-Methylenedioxybenzene, 1,2-(Methylenedioxy)benzene, 1,3-Dioxaindan, 2H-1,3-Benzodioxole, 3,4-Methylenedioxybenzene, Methylenedioxybenzene, o-(Methylenedioxy)benzene, 1,3-Benzodioxolane, Benzene, 1,2-(methylenebis(oxy))-, F0XLL582B8, NSC-30095, DTXSID9051951, CHEBI:38732, Benzene, 1,2-[methylenebis(oxy)]-, RefChem:72468, DTXCID2030514, 205-992-0, methylene dioxybenzene, Benzo[d][1,3]dioxole, Benzodioxole, 1,3-Dioxindan, NSC 30095, 1.3-benzodioxole, o-Methylenedioxybenzene, (Methylenedioxy)benzene, Benzene, 1,2-(methylenedioxy)-, MFCD00005818, CHEMBL4757380, 1,3-dioxaindane, 2H-benzo[d]1,3-dioxolene, benzo[1,3]dioxole, EINECS 205-992-0, benzodioxolan, BRN 0115506, UNII-F0XLL582B8, Benzene, 1,2-methylenedioxy-, AI3-30574, benzo[1,3]dioxol, benzo[1.3]dioxol, 1,2-methylenedioxy-benzene, EC 205-992-0, SCHEMBL3557, SCHEMBL4894, SCHEMBL8711, 1,3-Benzodioxole, 99%, SCHEMBL20662, 5-19-01-00434 (Beilstein Handbook Reference), SCHEMBL321322, SCHEMBL452883, ghl.PD_Mitscher_leg0.1027, orb3029998, SCHEMBL2711379, SCHEMBL4424499, SCHEMBL5680495, SCHEMBL9323402, WLN: T56 BO DO CHJ, SCHEMBL16861376, SCHEMBL17969121, SCHEMBL29353984, Benzene,2-[methylenebis(oxy)]-, Fr14492, NSC30095, BDBM50595121, SBB059641, 2H-BENZO(D)-1,3-DIOXOLANE, AKOS000441921, CS-W020572, EBC-610970, FB02566, AS-18932, DB-027320, M0658, NS00020781, ST51037984, EN300-21045, D70968, F022089, Q3544944, F1908-0058, InChI=1/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H
Theoretical properties:
molecular_formula: C7H6O2
molecular_weight: 122.12 g/mol
exact_mass: 122.036779430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.57 [mmHg]
Descriptions:
pubchem: 1,3-benzodioxole is a benzodioxole consisting of a benzene ring substituted by a the methylenedioxy group.
chebi: A benzodioxole consisting of a benzene ring substituted by a the methylenedioxy group.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,3-Benzodioxole (1,2-methylenedioxybenzene) is an organic compound with the formula C6H4O2CH2. The compound is classified as benzene derivative and a heterocyclic compound containing the methylenedioxy functional group. It is a colorless liquid.
Although benzodioxole is not particularly important, many related compounds containing the methylenedioxyphenyl group are bioactive, and thus are found in pesticides and pharmaceuticals.
Compound: SCHEMBL31609319
SMILES: O1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3C[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H]([C@H]5O)O)C)[C@H]([C@H]4O)O)C)[C@@]6([C@@H]7[C@H]([C@H]8[C@]([C@H]9[C@@H]([C@@](O)(CCC(=C)CO[C@@H]%10O[C@@H]([C@H](O)[C@@H]([C@H]%10O)O)CO)O[C@H]9C8)C)(C)CC7)CC[C@@H]6C3)C)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: PSJVJZYSECBFHJ-BANYBNOTSA-N
Synonyms: SCHEMBL31609319, Q5166113
Theoretical properties:
molecular_formula: C57H94O27
molecular_weight: 1211.3 g/mol
exact_mass: 1210.59824772 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 16
hydrogen_bond_acceptor_count: 27
rotatable_bond_count: 16
heavy_atom_count: 84
topological_polar_surface_area: 425 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Litracen
SMILES: N(CCC=C1c2c(cccc2)C(C)(C)c3c1cccc3)C
InChIKey: AUZMDLDJTGPIEA-UHFFFAOYSA-N
Synonyms: Litracen, 5118-30-9, Litracen [INN], 3-(10,10-dimethylanthracen-9-ylidene)-N-methylpropan-1-amine, 2B3D399IVR, 3-(10,10-dimethylanthracen-9(10H)-ylidene)-N-methylpropan-1-amine, 9-(3-Methylaminopropylidene)-10,10-dimethyl-9,10-dihydroanthracene, UNII-2B3D399IVR, Litracene, Litraceno, SCHEMBL2109078, CHEMBL2105126, DTXSID40199200, NS00120249, Q6648717, 9-(3-Methylaminopropylidene)-10,10-dimethyl-9,10-dihydroanthracene.
Theoretical properties:
molecular_formula: C20H23N
molecular_weight: 277.4 g/mol
exact_mass: 277.183049738 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: LITRACEN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Litracen (N-7,049) is a tricyclic antidepressant which was never marketed.
Compound: Cotriptyline
SMILES: O=C(C=C1c2c(cccc2)CCc3c1cccc3)CN(C)C
InChIKey: DRNINDKQWDOFMO-UHFFFAOYSA-N
Synonyms: Cotriptyline, 34662-67-4, Cotriptilina, Cotriptylinum, KQJ4QI511C, DTXSID50188221, RefChem:128215, DTXCID80110712, 10,11-dihydro-5H-dibenzo(a,d)cycloheptenylidene-5-3-dimethylamino-2-propanone, Cotriptyline [INN:DCF], SD 2203-01, 1-(Dimethylamino)-3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-2-propanone, UNII-KQJ4QI511C, Cotriptylinum [INN-Latin], Cotriptilina [INN-Spanish], COTRIPTYLINE [INN], SCHEMBL2107759, CHEMBL2106088, SCHEMBL30801390, 1-(dimethylamino)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-2-one, Q5175468, (10,11-Dihydro-5H-dibenzo(a,d)cycloheptenylidene-5)-3-dimethylamino-2-propanone, 1-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-3-(dimethylamino)propan-2-one, 1-(dimethylamino)-3-{tricyclo[9.4.0.0?,?]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propan-2-one
Theoretical properties:
molecular_formula: C20H21NO
molecular_weight: 291.4 g/mol
exact_mass: 291.162314293 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: COTRIPTYLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cotriptyline (SD-2203-01) is a tricyclic antidepressant (TCA) which was never marketed.
Compound: ROGLETIMIDE
SMILES: O=C1NC(=O)CCC1(c2ccncc2)CC
InChIKey: QXKJWHWUDVQATH-UHFFFAOYSA-N
Synonyms: ROGLETIMIDE, Pyridoglutethimide, 92788-10-8, Rogletimida, 3-PYG, 2-Ethyl-2-(4-pyridyl)glutarimide, 2,6-Piperidinedione, 3-ethyl-3-(4-pyridinyl)-, 3-Ethyl-3-(4-pyridyl)piperidine-2,6-dione, 14P4QR28QF, DTXSID60869670, NSC619778, Rogletimidum, RefChem:930862, DTXCID80817618, 3-ethyl-3-pyridin-4-ylpiperidine-2,6-dione, 121840-95-7, 3-ethyl-3-(pyridin-4-yl)piperidine-2,6-dione, CHEMBL289116, Pyridoglutethimide; Racemic pyridoglutethimide, (+-)-Pyridoglutethimide, Racemic-pyridoglutethimide, UNII-14P4QR28QF, Rogletimide [USAN:INN:BAN], QXKJWHWUDVQATH-UHFFFAOYSA-N, ROGLETIMIDE [INN], Rogletimide (USAN/INN), ROGLETIMIDE [USAN], 3-ethyl-3-(4-pyridinyl)-2,6-piperidinedione, SCHEMBL4281, 3-Ethyl-4,5-dihydro-3H-[3,4'']bipyridinyl-2,6-dione, ROGLETIMIDE [MART.], ROGLETIMIDE [WHO-DD], (+/-)-PYRIDOGLUTETHIMIDE, (+/-)3-ETHYL-3-(4-PYRIDINYL)-2,6-PIPERIDINEDIONE, SDA78810, BDBM50015985, AKOS015904738, NSC-619778, DA-00724, NCI60_005808, 3-ethyl-3-(4-pyridyl)-2,6-piperidinedione, NS00124853, D05746, (+/-)-2-ETHYL-2-(4-PYRIDYL)GLUTARIMIDE, Q7359418, 2,6-PIPERIDINEDIONE, 3-ETHYL-3-(4-PYRIDINYL)-, (+/-)-
Theoretical properties:
molecular_formula: C12H14N2O2
molecular_weight: 218.25 g/mol
exact_mass: 218.105527694 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 59.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ROGLETIMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Rogletimide, also known as pyridoglutethimide, is a medication which was never marketed. It is related in chemical structure to the sedative/hypnotic drug glutethimide, but instead has pharmacological activity as a selective aromatase inhibitor similar to the related drug aminoglutethimide and has no significant sedative-hypnotic effect. This makes it potentially useful in the treatment of breast cancer, and with fewer side effects than aminoglutethimide, but its lower potency caused it to be unsuccessful in clinical trials.
Compound: Bufotenidine
SMILES: [O-]c1cc2c([nH]cc2CC[N+](C)(C)C)cc1
InChIKey: HIYGARYIJIZXGW-UHFFFAOYSA-N
Synonyms: Bufotenidine, 487-91-2, DTXSID50197595, 1H-Indole-3-ethanaminium, 5-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt, RefChem:121863, DTXCID10120086, N,N,N-Trimethylserotonin, 3-[2-(trimethylazaniumyl)ethyl]-1H-indol-5-olate, J3C2F8ZLY5, UNII-J3C2F8ZLY5, 1H-Indole-3-ethanaminium, 5-hydroxy-N,N,N-trimethyl-, inner salt, Bufotenidin, SCHEMBL27041007, SCHEMBL29476024, CHEBI:196027, AKOS040763802, CS-0159565, 3-[2-(trimethylammonio)ethyl]-1H-indol-5-olate, Q4986046, AMMONIUM, (2-(5-HYDROXYINDOL-3-YL)ETHYL)TRIMETHYL-, HYDROXIDE, INNER SALT
Theoretical properties:
molecular_formula: C13H18N2O
molecular_weight: 218.29 g/mol
exact_mass: 218.141913202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 38.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bufotenidine is a member of tryptamines.
wikipedia: Bufotenidine, also known as 5-hydroxy-N,N,N-trimethyltryptammonium (5-HTQ) or as cinobufagine, is an indole toxin related to bufotenin, serotonin, and other tryptamines which is found in the venom of a variety of toads. It acts as a selective serotonin 5-HT3 receptor agonist, and has been used in scientific research to study the function of the serotonin 5-HT3 receptor, though this use has been limited by the fact that, as a quaternary amine, it is unable to readily cross the blood-brain-barrier and hence is peripherally selective.
Bufotenium or as cinobufotenine —  is the quaternary ammonium cation form of bufotenidine, exhibits nicotine-like activity; activates nicotine-sensitive acetylcholine receptors.
SMILES: O=C1OCC(=C1)[C@@H]2[C@@]3([C@@](O)([C@H]4C([C@]5(C=O)[C@@](O)(C[C@@H](O[C@@H]6O[C@@H](O)[C@H](O)[C@H]([C@H]6O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)O)CC5)CC4)CC3)CC2)C
InChIKey: QSARNYKHEUTBNG-KSGOIEHHSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: ANITRAZAFEN
SMILES: O(c1ccc(-c2nnc(C)nc2-c3ccc(OC)cc3)cc1)C
InChIKey: HDNJXZZJFPCFHG-UHFFFAOYSA-N
Synonyms: ANITRAZAFEN, 63119-27-7, Anitrazafene, Anitrazafeno, Anitrazafenum, LY 122512, 5,6-Bis(p-methoxyphenyl)-3-methyl-1,2,4-triazine, NSC-336394, 2Y065P7MYR, LY-122512, DTXSID50212454, RefChem:915895, DTXCID50134945, 5,6-bis(4-methoxyphenyl)-3-methyl-1,2,4-triazine, 5,6-Bis(p-methoxyphenyl)-3-methyl-as-triazine, 1,2,4-Triazine, 5,6-bis(4-methoxyphenyl)-3-methyl-, Anitrazafen [USAN:INN], Anitrazafene [INN-French], Anitrazafenum [INN-Latin], Anitrazafeno [INN-Spanish], UNII-2Y065P7MYR, ANITRAZAFEN [INN], Anitrazafen (USAN/INN), ANITRAZAFEN [USAN], Oprea1_407161, SCHEMBL43419, orb1707655, CHEMBL2105947, SCHEMBL30901204, HDNJXZZJFPCFHG-UHFFFAOYSA-N, LILLY-122512, NCA11927, NSC336394, AKOS040741149, NSC 336394, HY-17350, DS-005615, CS-0006034, NS00121864, D02948, Q4765674
Theoretical properties:
molecular_formula: C18H17N3O2
molecular_weight: 307.3 g/mol
exact_mass: 307.132076794 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 57.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ANITRAZAFEN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Anitrazifen is a drug displaying COX-2 inhibitor activity.
Compound: SCHEMBL21059442
SMILES: O=C1[C@]2([C@@H]([C@@]3(OC(=O)C)[C@@H](OC3)C[C@H]2O)[C@@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](C(=C([C@@H]1OC(=O)C)C5(C)C)C)O)C
InChIKey: OVMSOCFBDVBLFW-FUUXPCEQSA-N
Synonyms: SCHEMBL21059442
Theoretical properties:
molecular_formula: C31H38O11
molecular_weight: 586.6 g/mol
exact_mass: 586.24141202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 7
heavy_atom_count: 42
topological_polar_surface_area: 166 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A tetracyclic diterpenoid isolated from plant species of the genus <em>Taxus</em>.
Compound: SAFINGOL
SMILES: O[C@H]([C@@H](N)CO)CCCCCCCCCCCCCCC
InChIKey: OTKJDMGTUTTYMP-ROUUACIJSA-N
Synonyms: SAFINGOL, 15639-50-6, L-threo-Dihydrosphingosine, SPC-100270, (2S,3S)-2-Amino-1,3-octadecanediol, L-threo-2-Amino-1,3-octadecanediol, L-(-)-threo-Sphingnine, NSC-714503, OWA98U788S, DTXSID9045768, DTXCID7025768, NSC714503, Kynacyte, safingolum, RefChem:931138, (2S,3S)-2-aminooctadecane-1,3-diol, DL-threo-Dihydrosphingosine, 1,3-Octadecanediol, 2-amino-, (2S,3S)-, Safingol ( L-threo-sphinganine), 73938-69-9, 2S-aminooctadecane-1,3R-diol, THREO-DIHYDROSPHINGOSINE,L-, 1,3-Octadecanediol, 2-amino-, (S-(R*,R*))-, (-)-threo-Dihydrosphingosine, CAS-15639-50-6, DL-threo dihydrosphingosine, Safingol [USAN:INN], UNII-OWA98U788S, NCGC00093867-01, L-threo-dihydrosphingosine (d18:0), SPC 100270, DL-threo-1,3-Dihydroxy-2-aminooctadecane, SAFINGOL [USAN], Safingol (USAN/INN), SAFINGOL [INN], 2S,3S-Dihydrosphingosine, SCHEMBL6772, CBiol_001745, BSPBio_001292, KBioGR_000012, KBioSS_000012, BML3-D10, orb1700712, CHEMBL1442934, KBio2_000012, KBio2_002580, KBio2_005148, KBio3_000023, KBio3_000024, 1, 2-amino- (2S,3S), CHEBI:179060, Bio1_000031, Bio1_000520, Bio1_001009, Bio2_000012, Bio2_000492, HMS1361A14, HMS1791A14, HMS1989A14, HMS3402A14, Tox21_111227, BDBM50443385, LMSP01080055, MFCD00792847, SL-205, DL-threo-Dihydrosphingosine, >=98%, Safingol - CAS 15639-50-6, AKOS030623052, Tox21_111227_1, DB11924, NSC 714503, IDI1_033762, SMP2_000060, NCGC00015362-05, NCGC00161368-01, NCGC00161368-02, NCGC00161368-03, AS-80428, 1,3-Octadecanediol, 2-amino-, L-threo-, 1,3-Octadecanediol,2-amino-,(2S,3S)-, HY-112384, L-threo-Dihydrosphingosine, >=95% (TLC), rel-(2S,3S)-2-Aminooctadecane-1,3-diol, CS-0045324, CS-1226543, NS00070395, D05784, Q7398796, Safingol, L-threo-dihydrosphingosine (d18:0) z, powder
Theoretical properties:
molecular_formula: C18H39NO2
molecular_weight: 301.5 g/mol
exact_mass: 301.298079487 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 16
heavy_atom_count: 21
topological_polar_surface_area: 66.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Safingol ( L-threo-sphinganine) is an amino alcohol.
chembl: SAFINGOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Safingol is a lyso-sphingolipid protein kinase inhibitor. It has the molecular formula C18H39NO2 and is a colorless solid. Medicinally, safingol has demonstrated promising anticancer potential as a modulator of multi-drug resistance and as an inducer of necrosis. The administration of safingol alone has not been shown to exert a significant effect on tumor cell growth.  However, preclinical and clinical studies have shown that combining safingol with conventional chemotherapy agents such as fenretinide, vinblastine, irinotecan and mitomycin C can dramatically potentiate their antitumor effects. In phase I clinical trials, it was found to be safe to co-administer with cisplatin, but caused reversible dose-dependent hepatotoxicity.
Compound: hexatriacontanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: LRKATBAZQAWAGV-UHFFFAOYSA-N
Synonyms: hexatriacontanoic acid, Hexatriacontylic acid, 4299-38-1, WZH710M27F, DTXSID70195614, RefChem:1086656, DTXCID10118105, UNII-WZH710M27F, C36:0, n-Hexatriacontansaure, LMFA01010036, SCHEMBL194881, CHEBI:165444, FA 36:0, FA(36:0), Q2823267
Theoretical properties:
molecular_formula: C36H72O2
molecular_weight: 537.0 g/mol
exact_mass: 536.55323154 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 34
heavy_atom_count: 38
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hexatriacontylic acid is a very long-chain fatty acid.
wikipedia: Hexatriacontylic acid, or hexatriacontanoic acid is a 36-carbon-long carboxylic acid and saturated fatty acid.
SMILES: O=C(Nc1c(cc(O)cc1)C)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: WUZWFRWVRHLXHZ-ZKWNWVNESA-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: Ceroplastic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: HVUCKZJUWZBJDP-UHFFFAOYSA-N
Synonyms: Ceroplastic acid, pentatriacontanoic acid, 38232-05-2, M78J737BEQ, DTXSID50415221, RefChem:1094537, DTXCID00366072, n-pentatriacontanoic acid, UNII-M78J737BEQ, C35:0, SCHEMBL336639, CHEBI:165440, HVUCKZJUWZBJDP-UHFFFAOYSA-N, LMFA01010035, FA 35:0, FA(35:0), Q2823251
Theoretical properties:
molecular_formula: C35H70O2
molecular_weight: 522.9 g/mol
exact_mass: 522.53758147 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 33
heavy_atom_count: 37
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ceroplastic acid is a very long-chain fatty acid.
wikipedia: Ceroplastic acid (or pentatriacontanoic acid) is a 35-carbon-long saturated aliphatic carboxylic acid.
The name is derived from the Latin word cerotus, which in turn was derived from the Ancient Greek word κηρός (keros), meaning beeswax or honeycomb, combined with "plastic" from the Latin plasticus (meaning of molding, from Greek plastikos, from plassein to mold, form).