ID: ALA3349071

Max Phase: Preclinical

Molecular Formula: C20H31NO2

Molecular Weight: 317.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C20H31NO2/c1-12(22)14-5-6-15-13-4-7-17-20(3,11-9-18(23)21-17)16(13)8-10-19(14,15)2/h13-17H,4-11H2,1-3H3,(H,21,23)/t13-,14+,15-,16-,17?,19+,20+/m0/s1

Standard InChI Key:  JCFVYZHMCXOMGU-KJOHSHHQSA-N

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

Properties

Molecular Weight: 317.47

Molecular Weight (Monoisotopic): 317.2355

AlogP: 3.71

#Rotatable Bonds: 1

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: 1.68

References

1. Rasmusson GH, Reynolds GF, Steinberg NG, Walton E, Patel GF, Liang T, Cascieri MA, Cheung AH, Brooks JR, Berman C..  (1986)  Azasteroids: structure-activity relationships for inhibition of 5 alpha-reductase and of androgen receptor binding.,  29  (11): [PMID:3783591] [10.1021/jm00161a028]

Source

Source(1):

• Scientific Literature