ID: ALA3349288

Max Phase: Preclinical

Molecular Formula: C25H40N2O2

Molecular Weight: 400.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)/C=C1\CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C25H40N2O2/c1-6-27(7-2)23(29)16-17-8-10-19-18-9-11-21-25(4,15-13-22(28)26(21)5)20(18)12-14-24(17,19)3/h16,18-21H,6-15H2,1-5H3/b17-16+/t18-,19-,20-,21?,24+,25+/m0/s1

Standard InChI Key:  XZGUOAXOYPYCGD-HZOGATPVSA-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: 400.61

Molecular Weight (Monoisotopic): 400.3090

AlogP: 4.64

#Rotatable Bonds: 3

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.23

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: 1.08

References

1. Rasmusson GH, Reynolds GF, Utne T, Jobson RB, Primka RL, Berman C, Brooks JR..  (1984)  Azasteroids as inhibitors of rat prostatic 5 alpha-reductase.,  27  (12): [PMID:6502599] [10.1021/jm00378a028]

2. 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