N-(4-methoxyphenyl)-N-((4aR,4bS,6aS,7S,9aS,9bR,11aR)-1,4a,6a-trimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinolin-7-yl)isobutyramide

ID: ALA1079183

Chembl Id: CHEMBL1079183

PubChem CID: 10390428

Max Phase: Preclinical

Molecular Formula: C30H44N2O3

Molecular Weight: 480.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(N(C(=O)C(C)C)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1

Standard InChI:  InChI=1S/C30H44N2O3/c1-19(2)28(34)32(20-7-9-21(35-6)10-8-20)26-14-12-23-22-11-13-25-29(3,18-16-27(33)31(25)5)24(22)15-17-30(23,26)4/h7-10,19,22-26H,11-18H2,1-6H3/t22-,23-,24-,25+,26-,29+,30-/m0/s1

Standard InChI Key:  RVWWYYYXZGBXRH-RJXFYEIWSA-N

Alternative Forms

1. Parent:

   

   ALA1079183

   N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(4-methoxyphenyl)-2-methylpropanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 480.69

Molecular Weight (Monoisotopic): 480.3352

AlogP: 5.92

#Rotatable Bonds: 4

Polar Surface Area: 49.85

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: 0.64

References

1. Bellavance E, Luu-The V, Poirier D..  (2009)  Potent and selective steroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 7, an enzyme that catalyzes the reduction of the key hormones estrone and dihydrotestosterone.,  52  (23): [PMID:19772289] [10.1021/jm900921c]

Source

Source(1):

• Scientific Literature