ID: ALA3349168

Max Phase: Preclinical

Molecular Formula: C23H38N2O2

Molecular Weight: 374.57

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H38N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h14-18H,6-13H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18?,22-,23+/m0/s1

Standard InChI Key:  ZOIUUCNFVDJSJK-SKTQUGAYSA-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: 374.57

Molecular Weight (Monoisotopic): 374.2933

AlogP: 4.04

#Rotatable Bonds: 1

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.19

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: 1.15

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