JAZL/ChemGist-CHON huggingface dataset:
Compound: Naltalimide
SMILES: O=C1N(C(=O)c2c1cccc2)[C@H]3[C@@H]4Oc5c(O)ccc6c5[C@]47[C@](O)([C@H](N(CC8CC8)CC7)C6)CC3
InChIKey: DHAITNWJDOSRBU-IBHWKQIPSA-N
Synonyms: Naltalimide, 160359-68-2, PUO0LMS4NX, DTXSID10166868, TAK-363, 2-(17-(Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6beta-yl)isoindole-1,3-dione, Naltalimida, naltalimidum, RefChem:909011, DTXCID0089359, 2-((5alpha,6beta)-17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-yl)-1H-isoindole-1,3(2H)-dione, Naltalimide [INN], UNII-PUO0LMS4NX, 2-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione, SCHEMBL498471, orb1699872, SCHEMBL30633599, AKOS040748988, Q19598101, N-(17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-yl)phthalimide, 1H-Isoindole-1,3(2H)-dione, 2-[(5alpha,6beta)-17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-yl]-, 2-(17-(CYCLOPROPYLMETHYL)-4,5.ALPHA.-EPOXY-3,14-DIHYDROXYMORPHINAN-6.BETA.-YL)ISOINDOLE-1,3-DIONE, 2-[17-(Cyclopropylmethyl)-3,14-dihydroxy-5alpha-4,5-epoxymorphinan-6beta-yl]-1H-isoindole-1,3(2H)-dione
Theoretical properties:
molecular_formula: C28H28N2O5
molecular_weight: 472.5 g/mol
exact_mass: 472.19982200 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 35
topological_polar_surface_area: 90.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Naltalimide (INN; development code TRK-130, formerly TAK 363) is a novel, centrally-acting opioid drug which is under development by Takeda and Toray for the treatment of overactive bladder/urinary incontinence. It acts as a potent and selective partial agonist of the μ-opioid receptor (Ki = 0.268 nM, EC50 = 2.39 nM, Emax = 66.1%) over the δ-opioid (Ki = 121 nM, EC50 = 26.1 nM, Emax = 71.0%) and κ-opioid receptors (Ki = 8.97 nM, EC50 = 9.51 nM, Emax = 62.6%). Notably, naltalimide somehow appears to lack certain undesirable side effects such as constipation seen with other μ-opioid receptor agonists such as morphine. It enhances bladder storage via suppression of the afferent limb of the micturition reflex pathway.
Compound: NEXERIDINE
SMILES: O=C(OC1(C(c2ccccc2)CCCC1)C(CN(C)C)C)C
InChIKey: TVQPXLMQOZWEBA-UHFFFAOYSA-N
Synonyms: NEXERIDINE, Nexeridine [INN], 53716-48-6, 8CM77ZQ65K, UNII-8CM77ZQ65K, Nexeridina, CHEMBL2110963, SCHEMBL11838618, TVQPXLMQOZWEBA-UHFFFAOYSA-N, DTXSID001023865, [1-[1-(dimethylamino)propan-2-yl]-2-phenylcyclohexyl] acetate, Q19598141, 1-[2-(dimethylamino)-1-methylethyl]-2-phenylcyclohexyl acetate, (-)-1-(2-Dimethylamino-1-methylethyl)-2-phenylcyclohexyl acetate, CYCLOHEXANOL, 1-(2-(DIMETHYLAMINO)-1-METHYLETHYL)-2-PHENYL-, ACETATE (ESTER)
Theoretical properties:
molecular_formula: C19H29NO2
molecular_weight: 303.4 g/mol
exact_mass: 303.219829168 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 22
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NEXERIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nexeridine (INN; USAN: nexeridine hydrochloride; code name Compound 673-082) is an opioid analgesic with a similar structure to those of pethidine and tramadol. It was synthesized and assayed in 1975 but was never marketed. The active isomer is (1R,2S)-1-[(2R)-1-(dimethylamino)-2-propanyl]-2-phenylcyclohexyl acetate.
Compound: 5,16-Androstadien-3beta-ol
SMILES: OC1CC2=CCC3C4C(C=CC4)(C)CCC3C2(C)CC1
InChIKey: QVHPTAJAHUONLV-UHFFFAOYSA-N
Synonyms: 5,16-Androstadien-3beta-ol, SCHEMBL27137680
Theoretical properties:
molecular_formula: C19H28O
molecular_weight: 272.4 g/mol
exact_mass: 272.214015512 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 1539-42-0
SMILES: n1c(cccc1)CNCc2ncccc2
InChIKey: KXZQYLBVMZGIKC-UHFFFAOYSA-N
Synonyms: 1539-42-0, 2,2'-Dipicolylamine, Bis(2-pyridylmethyl)amine, P978WAD4KK, 2-Pyridinemethanamine, N-(2-pyridinylmethyl)-, N-(2-Pyridylmethyl)pyridine-2-methylamine, NSC-176070, DTXSID8061767, RefChem:440288, DTXCID2034964, 216-266-8, bis(pyridin-2-ylmethyl)amine, Di-(2-picolyl)amine, dipicolylamine, Bis-2-picolylamine, bis-(2-Picolyl)amine, 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine, N-(2-Pyridinylmethyl)-2-pyridinemethanamine, MFCD00129044, bis[(pyridin-2-yl)methyl]amine, 29227-68-7, bis((pyridin-2-yl)methyl)amine, Pyridinemethanamine, N-(pyridinylmethyl)-, di(2-picolyl)amine, 2,2-Dipicolylamine, 2,2/'-Dipicolylamine, picolylamine (bis-2-), alpha,alpha'-Iminodi(2-picoline), EINECS 216-266-8, NSC176070, NSC 176070, Pyridine, 2,2'-(iminodimethylene)di-, di-(2-picolyl)-amine, UNII-P978WAD4KK, bis(2-pyridylmethyl) amine, DPA, DIPICOLYLAMINE-, SCHEMBL230222, Di-(2-picolyl)amine, 97%, SCHEMBL1043027, CHEMBL1650627, SCHEMBL29438821, n,n-bis(pyridin-2-ylmethyl)amine, Pyridine,2'-(iminodimethylene)di-, AKOS000243641, CS-W008808, EBC-612473, FB35344, GS-6736, SB52257, SY004180, pyridine, 2-(2-pyridylmethylamino)methyl-, D2228, NS00025002, ST51034610, EN300-76228, 1-(2-pyridyl)-N-(2-pyridylmethyl)methanamine, F036837, Q19903962, 1-(Pyridin-2-yl)-N-[(pyridin-2-yl)methyl]methanamine, F0001-0548
Theoretical properties:
molecular_formula: C12H13N3
molecular_weight: 199.25 g/mol
exact_mass: 199.110947427 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 37.8 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: Dipicolylamine is an organic compound with the formula HN(CH2C5H4N)2.  It is a yellow liquid that is soluble in polar organic solvents.  The molecule is a secondary amine with two picolyl substituents.  The compound is a common tridentate ligand in coordination chemistry.
The compound can be prepared by many methods, alkylation of picolinylamine with picolinyl chloride, deamination of picolinylamine, and reductive amination of picolinyl amine and pyridine-2-carboxaldehyde. It is commonly used to bind to bacteria in purifying mixtures that require separation.
SMILES: O=C(O)CCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCCC
InChIKey: URDQSJSEGRMOIT-FDMWOPBLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An oxylipin that is the (14<i>S</i>,15<i>S</i>)-epoxy derivative of (5<i>Z</i>,8<i>Z</i>,10<i>E</i>,12<i>E</i>)-icosa-5,8,10,12-tetraenoic acid.
SMILES: O=C(OC)/C=C/c1cc(N(C(=O)C2CCCCC2)Cc3ccc(-c4ccc(N(C)C)cc4)cc3)ccc1
InChIKey: VLQTUNDJHLEFEQ-KGENOOAVSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: FEXARAMINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: gamma-Phenoxybenzenepropanamine
SMILES: O(c1ccccc1)C(c2ccccc2)CCN
InChIKey: XYWLZHPZECQHMB-UHFFFAOYSA-N
Synonyms: gamma-Phenoxybenzenepropanamine, 48166-95-6, .GAMMA.-PHENOXYBENZENEPROPANAMINE, RefChem:201040, EE55YAQ6HN, (3-Amino-1-phenoxypropyl)benzene, UNII-EE55YAQ6HN, 3-phenoxy-3-phenylpropylamine, 3-phenoxy-3-phenyl-propanamine, SCHEMBL1045800, XYWLZHPZECQHMB-UHFFFAOYSA-N, 3-Phenoxy-3-phenyl-1-propanamine, Benzenepropanamine, gamma-phenoxy-, DTXSID001032113, BENZENEPROPANAMINE, .GAMMA.-PHENOXY-
Theoretical properties:
molecular_formula: C15H17NO
molecular_weight: 227.30 g/mol
exact_mass: 227.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 17
topological_polar_surface_area: 35.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: N-Methyl-pppa
SMILES: O(c1ccccc1)C(c2ccccc2)CCNC
InChIKey: DMOUAPYFRKLFHO-UHFFFAOYSA-N
Synonyms: N-Methyl-pppa, C6C3GB68TV, N-Methyl-gamma-phenoxybenzenepropanamine, Benzenepropanamine, N-methyl-gamma-phenoxy-, N-METHYL-.GAMMA.-PHENOXYBENZENEPROPANAMINE, BENZENEPROPANAMINE, N-METHYL-.GAMMA.-PHENOXY-, RefChem:163778, 56161-70-7, N-methyl-3-phenoxy-3-phenylpropan-1-amine, UNII-C6C3GB68TV, CHEMBL4865485, Atomoxetine Impurity 27, SCHEMBL5011928, DMOUAPYFRKLFHO-UHFFFAOYSA-N, DTXSID001289081, BDBM50578568, N-methyl-3-phenoxy-3-phenylpropylamine, N-Methyl-I(3)-phenoxybenzenepropanamine, ATOMOXETINE HYDROCHLORIDE IMPURITY A [EP IMPURITY]
Theoretical properties:
molecular_formula: C16H19NO
molecular_weight: 241.33 g/mol
exact_mass: 241.146664230 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 18
topological_polar_surface_area: 21.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: N-Methyl-PPPA, or N-methyl-3-phenoxy-3-phenylpropan-1-amine, is a serotonin-norepinephrine reuptake inhibitor (SNRI) which was developed by Eli Lilly from diphenhydramine in the early 1970s while in search of new antidepressants, but was never marketed. It is closely related structurally to fluoxetine, atomoxetine, and nisoxetine.
Compound: tricyanomethane
SMILES: N#CC(C#N)C#N
InChIKey: HFWIMJHBCIGYFH-UHFFFAOYSA-N
Synonyms: tricyanomethane, 454-50-2, RefChem:1100352, cyanoform, methanetricarbonitrile, SCHEMBL186815, SCHEMBL1553336, DTXSID20411917, NS00115000, Q19903909
Theoretical properties:
molecular_formula: C4HN3
molecular_weight: 91.07 g/mol
exact_mass: 91.017047045 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 71.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyanoform (tricyanomethane) is an organic compound with the chemical formula HC(CN)3. It is a colorless liquid. It is a cyanocarbon and derivative of methane with three cyano groups. For many years, chemists have been unable to isolate this compound as a neat, free acid. However, in September 2015, reports surfaced of a successful isolation.
Compound: 69239-40-3
SMILES: N#CC=1C(C#N)=C(C#N)C(C1C#N)C#N
InChIKey: SZRONZXSOSCLOK-UHFFFAOYSA-N
Synonyms: 69239-40-3, 1,3-Cyclopentadiene-1,2,3,4,5-pentacarbonitrile, RefChem:1052774, Cyclopenta-1,3-diene-1,2,3,4,5-pentacarbonitrile, pentacyanocyclopentadiene, SCHEMBL1457371, DTXSID20626741
Theoretical properties:
molecular_formula: C10HN5
molecular_weight: 191.15 g/mol
exact_mass: 191.02319505 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 119 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pentacyanocyclopentadiene is a derivative of cyclopentadiene with five cyano groups with the molecular formula C5H(CN)5.  The corresponding anion, pentacyanocyclopentadienide, is a ligand with the molecular formula C5(CN)−5. In contrast to other anions based on a C5 ring unit it binds to metals through the pendant cyano groups rather than the C5 ring. The anion was first synthesised by Webster in the 1960s and its conjugate acid much later on. More recently Wright has discovered its extensive coordination chemistry.  By virtue of a combination of mesomeric and aromatic stabilization of its anion, pentacyanocyclopentadiene is a superacid, with an estimated aqueous pKa of −11.  The free acid was prepared by Reed in 2004 and was assigned a polymeric structure with protons that bridge planar C5(CN)5 units.
Compound: N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2-oxopiperidine-3-carboxamide
SMILES: O=C1NCCCC1C(=O)NCCc2c3c(ccc(c3)O)[nH]c2
InChIKey: ZIMKJLALTRLXJO-UHFFFAOYSA-N
Synonyms: N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2-oxopiperidine-3-carboxamide, N-(2-(5-HYdroxy-1H-indol-3-yl)ethyl)-2-oxopiperidine-3-carboxamide, RefChem:926655, HIOC, 314054-36-9, JC3KZQ72GW, N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]-2-oxo-3-piperidinecarboxamide, N-(2-(5-Hydroxy-1H-indol-3-yl)ethyl)-2-oxo-3-piperidinecarboxamide, UNII-JC3KZQ72GW, Oprea1_263218, Oprea1_857764, orb1693182, SCHEMBL17913885, DTXSID401032115, GLXC-03968, CCG-15049, EX-A14209, STK386857, AKOS005431353, DA-74168, HY-101446, ST50885805, H42836, AI-981/36684006, Q19597510, N-[2-(5-hydroxyindol-3-yl)ethyl](2-oxo(3-piperidyl))carboxamide
Theoretical properties:
molecular_formula: C16H19N3O3
molecular_weight: 301.34 g/mol
exact_mass: 301.14264148 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 94.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: HIOC is a small-molecule agent which acts as a selective TrkB receptor agonist (active at at least 100 nM; prominent activation at 500 nM). It was derived from N-acetylserotonin (NAS). Relative to NAS, HIOC possesses greater potency and a longer half-life (~30 min or less for NAS in rats, while HIOC is still detectable up to 24 hours after administration to mice; ~4 hour half-life for HIOC in mouse brain tissues). It is described as producing long-lasting activation of the TrkB receptor and downstream signaling kinases associated with the receptor. HIOC is systemically active and is able to penetrate the blood-brain-barrier. In animal studies, HIOC was found to robustly protect against glutamate-induced excitotoxicity, an action which was TrkB-dependent.
A chemical synthesis of HIOC was published in 2015.
Compound: Enduracididine
SMILES: O=C(O)[C@@H](N)C[C@H]1NC(=N)NC1
InChIKey: VFXRPXBQCNHQRQ-DMTCNVIQSA-N
Synonyms: Enduracididine, V9U5NAX243, 21209-39-2, DTXSID801032117, 1H-Imidazole-4-propanoic acid, alpha,2-diamino-4,5-dihydro-, (R-(R*,S*))-, RefChem:920946, DTXCID901517120, (2S)-2-amino-3-((4R)-2-amino-4,5-dihydro-1H-imidazol-4-yl)propanoic acid, (2S)-2-amino-3-((5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl)propanoic acid, UNII-V9U5NAX243, (?S,5R)-?,2-Diamino-4,5-dihydro-1H-imidazole-5 Propanoic Acid, SCHEMBL15868082, SCHEMBL29750513, SCHEMBL30534202, Q19904066, (S)-2-Amino-3-((R)-2-amino-4,5-dihydro-1H-imidazol-5-yl)propanoic acid, (.ALPHA.S,5R)-.ALPHA.,2-DIAMINO-4,5-DIHYDRO-1H-IMIDAZOLE-5-PROPANOIC ACID, 1H-IMIDAZOLE-4-PROPANOIC ACID, .ALPHA.,2-DIAMINO-4,5-DIHYDRO-, (.ALPHA.S,4R)-, 1H-IMIDAZOLE-4-PROPANOIC ACID, .ALPHA.,2-DIAMINO-4,5-DIHYDRO-, (R-(R*,S*))-, 4-IMIDAZOLIDINEPROPIONIC ACID, .ALPHA.-AMINO-2-IMINO-, (.ALPHA.S,4R)-
Theoretical properties:
molecular_formula: C6H12N4O2
molecular_weight: 172.19 g/mol
exact_mass: 172.09602564 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 114 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An <small>L</small>-α-amino acid that is <small>L</small>-alanine in which one of the methyl hydrogens is substituted by a 2-iminoimidazolidin-4-yl group.
wikipedia: Enduracididine is a non-proteinogenic α-amino acid that is a cyclic analogue of arginine. It is not genetically encoded into peptide sequences, but rather is generated as a posttranslational modification.
Compound: (+)-Taxa-4(5),11(12)-dien-2-one
SMILES: O=C1[C@@H]2C(=CCC[C@]2(CCC=3C([C@H]1CCC3C)(C)C)C)C
InChIKey: FNHWZFUZPRGYAH-ZWOKBUDYSA-N
Synonyms: (+)-Taxa-4(5),11(12)-dien-2-one, Taxadienone, SCHEMBL31290246, DTXSID501032118
Theoretical properties:
molecular_formula: C20H30O
molecular_weight: 286.5 g/mol
exact_mass: 286.229665576 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Taxadienone ((+)-taxa-4(5),11(12)-dien-2-one) is an organic compound and a taxane. The compound is of some academic interest as a potential precursor to Taxol, in important anti-cancer drug, in a commercially viable process. A total synthesis of taxadienone was reported in 2012 together with its conversion to the next Taxol precursor taxadiene. A multigram synthetic method was reported in 2015.
Compound: N-Benzoyl-N'-phenylurea
SMILES: O=C(Nc1ccccc1)NC(=O)c2ccccc2
InChIKey: ZWYSLPOHOBPSLC-UHFFFAOYSA-N
Synonyms: N-Benzoyl-N'-phenylurea, 1-benzoyl-3-phenylurea, Urea, 1-benzoyl-3-phenyl-, LBT1P8UZ0G, UNII-LBT1P8UZ0G, NSC 131929, NSC-131929, NSC-631659, DTXSID80171247, N-((PHENYLAMINO)CARBONYL)BENZAMIDE, RefChem:74964, DTXCID8093738, Urea, 1-benzoyl-3-phenyl-(8CI), ZWYSLPOHOBPSLC-UHFFFAOYSA-N, 1821-33-6, n-(phenylcarbamoyl)benzamide, 3-benzoyl-1-phenylurea, BENZAMIDE, N-[(PHENYLAMINO)CARBONYL]-, MFCD02571814, NSC631659, MLS001195352, Benzamide, N-((phenylamino)carbonyl)-, SMR000550567, N-Benzoyl-N'-phenylurea #, cid_74566, N-(phenyl-carbamoyl)-benzamide, SCHEMBL4684343, SCHEMBL6277432, N-[anilino(oxo)methyl]benzamide, CHEMBL1491843, SCHEMBL11391397, BDBM96002, HMS1757B15, HMS2857C04, NSC131929, STK536960, AKOS001025749, NCGC00246549-01, CS-0318397, 5F-043, AE-641/00170001, Q18920181, Z56755744
Theoretical properties:
molecular_formula: C14H12N2O2
molecular_weight: 240.26 g/mol
exact_mass: 240.089877630 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 18
topological_polar_surface_area: 58.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 1.2 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: N-Benzoyl-N′-phenylurea (BPU) consists of a urea core with a benzoyl amide on one nitrogen and a phenyl group on the other. It is the parent compound of the benzoylurea class of molecules, several of which are commercially useful insecticides, although N-benzoyl-N′-phenylurea itself is not known to have insecticidal properties.
Compound: Testosterone 4-methylvalerate
SMILES: O=C1C=C2C(C3C(C4C(C(OC(=O)CCC(C)C)CC4)(C)CC3)CC2)(C)CC1
InChIKey: PPYHLSBUTAPNGT-UHFFFAOYSA-N
Synonyms: Testosterone 4-methylvalerate, 3-oxoandrost-4-en-17-yl 4-methylpentanoate, Oprea1_412702, SCHEMBL18437133, STL377789, AKOS025248662, PD014350, SR-01000945277, SR-01000945277-1
Theoretical properties:
molecular_formula: C25H38O3
molecular_weight: 386.6 g/mol
exact_mass: 386.28209507 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 28
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Testosterone isocaproate (BANTooltip British Approved Name; TiCa), sold under the brand names Sustanon 100, Sustanon 250, and Omnadren 250, is an androgen and anabolic steroid medication and a testosterone ester which has been used as a component of mixed testosterone ester preparations.
Beware of allergic reactions as ester's are suspended in arachis oil (refined peanut oil) can in some cases cause allergic reactions.
Compound: 1073-00-3
SMILES: O=C(O)CC1C(=C)C1
InChIKey: QJBXAEKEXKLLLZ-UHFFFAOYSA-N
Synonyms: 1073-00-3, 2-Methylenecyclopropaneacetic Acid, MCPPA, Methylenecyclopropaneacetic acid, Cyclopropaneacetic acid, 2-methylene-, 516144FI4M, DTXSID30910284, RefChem:88313, DTXCID90214795, Methylenecyclopropylacetic acid, 2-(2-METHYLENECYCLOPROPYL)ACETIC ACID, 2-(2-methylidenecyclopropyl)acetic Acid, (RS)-(Methylenecyclopropyl)acetic acid, Cyclopropaneaceticacid, 2-methylene-, UNII-516144FI4M, CHEMBL314481, SCHEMBL4288132, (Methylenecyclopropyl) acetic acid, 2-(methylenecyclopropyl)-acetic acid, MFCD11558999, AKOS006315143, HY-W710928, (METHYLENECYCLOPROPYL)ACETIC ACID, (2-METHYLIDENECYCLOPROPYL)ACETIC ACID, 2-(2-METHYLENECYCLOPROPYL)ACETICACID, F86476, Q21099575, (RS)-(Methylenecyclopropyl)acetic acid, analytical standard
Theoretical properties:
molecular_formula: C6H8O2
molecular_weight: 112.13 g/mol
exact_mass: 112.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 8
topological_polar_surface_area: 37.3 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: Methylene cyclopropyl acetic acid (MCPA) is found in lychee seeds and is also a toxic metabolite in mammalian digestion after eating hypoglycin, present in the unripe ackee fruit, grown in Jamaica and in Africa. By blocking coenzyme A and carnitine, MPCA causes a decrease in β-oxidation of fatty acids, and hence gluconeogenesis.
Compound: Benzhydrocodone
SMILES: O=C(OC1=CC[C@H]2[C@@H]3N(C)CC[C@@]42[C@H]1Oc5c(OC)ccc(c45)C3)c6ccccc6
InChIKey: VPMRSLWWUXNYRY-PJCFOSJUSA-N
Synonyms: Benzhydrocodone, 75MS0AAZ9I, 1259440-61-3, Benzhydrocodone [USAN:INN], Benzhydrocodone [USAN], KP201 FREE BASE, KP-201 FREE BASE, 6,7-Didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6-yl benzoate, BENZHYDROCODONE [INN], BENZHYDROCODONE [WHO-DD], DTXSID201027932, Morphinan-6-ol, 6,7-didehydro-4,5-epoxy-3-methoxy-17-methyl-, 6-benzoate, (5alpha)-, Benzhidrocodona, (1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,14-tetraen-14-yl benzoate, MORPHINAN-6-OL, 6,7-DIDEHYDRO-4,5-EPOXY-3-METHOXY-17-METHYL-, 6-BENZOATE, (5.ALPHA.)-, benzhydrocodonum, (1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo(9.6.1.0^(1,13).0^(5,17).0^(7,18))octadeca-7(18),8,10,14-tetraen-14-yl benzoate, RefChem:565092, DTXCID301513499, 6,7-DIDEHYDRO-4,5.ALPHA.-EPOXY-3-METHOXY-17-METHYLMORPHINAN-6-YL BENZOATE, UNII-75MS0AAZ9I, Benzhydrocodone (USAN/INN), EBC-26962, D10612, EN300-20605474, Q19596036
Theoretical properties:
molecular_formula: C25H25NO4
molecular_weight: 403.5 g/mol
exact_mass: 403.17835828 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 30
topological_polar_surface_area: 48 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Benzhydrocodone (INN; contracted from benzoate-hydrocodone) is an opioid prodrug of the morphinan class. Its chemical structure consists of hydrocodone coupled with benzoic acid. Benzhydrocodone itself is inactive and acts as a prodrug to hydrocodone upon cleavage of the benzoate portion of the molecule.
It is designed to be an opioid analgesic with a low chance of recreational use.
Created by Kempharm, Inc., a biopharmaceutical company in Coralville, Iowa, President and CEO, Travis Mickle, believes the molecular-based approach to abuse deterrent may be more effective than many formulation-based approaches.
When approved, Apadaz received a labeling that highlighted all relevant aspects of the drug, including the lower abuse profile compared to traditional hydrocodone-acetaminophen. The labeling showed several items supporting a lower abuse profile than traditional hydrocodone-acetaminophen; namely, a lower Drug Liking in the first two hours after intranasal abuse (snorting), and the conversion of benzhydrocodone to hydrocodone in vitro being a "difficult process" — with benzhydrocodone being a more difficult drug to abuse according to FDA advisory committee documents.