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

ID: ALA1077493

Chembl Id: CHEMBL1077493

PubChem CID: 44596568

Max Phase: Preclinical

Molecular Formula: C33H49FN2O2

Molecular Weight: 524.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCN(C(=O)c1ccc(F)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C33H49FN2O2/c1-5-6-7-8-9-22-36(31(38)23-10-12-24(34)13-11-23)29-17-15-26-25-14-16-28-32(2,21-19-30(37)35(28)4)27(25)18-20-33(26,29)3/h10-13,25-29H,5-9,14-22H2,1-4H3/t25-,26-,27-,28+,29-,32+,33-/m0/s1

Standard InChI Key:  PCYMQPWCQADZFL-QPBKRSJUSA-N

Alternative Forms

1. Parent:

   

   ALA1077493

   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]-4-fluoro-N-heptylbenzamide

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: 524.77

Molecular Weight (Monoisotopic): 524.3778

AlogP: 7.47

#Rotatable Bonds: 8

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.97

CX LogD: 6.97

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: 0.27

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