ID: ALA3349093

Max Phase: Preclinical

Molecular Formula: C24H38N2O3

Molecular Weight: 402.58

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H38N2O3/c1-6-26(7-2)21(28)18-10-9-16-15-8-11-20-24(4,14-19(27)22(29)25(20)5)17(15)12-13-23(16,18)3/h15-18,20H,6-14H2,1-5H3/t15-,16-,17-,18+,20+,23-,24+/m0/s1

Standard InChI Key:  SZDSCLOAPYDVBU-GSVICAJKSA-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: 402.58

Molecular Weight (Monoisotopic): 402.2882

AlogP: 3.51

#Rotatable Bonds: 3

Polar Surface Area: 57.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.49

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: 0.93

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