ID: ALA3349121

Max Phase: Preclinical

Molecular Formula: C24H40N2O3

Molecular Weight: 404.60

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@H](O)C[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C24H40N2O3/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/h15-20,27H,6-14H2,1-5H3/t15-,16-,17-,18+,19+,20+,23-,24+/m0/s1

Standard InChI Key:  HXYRSHRZBSNCAE-GYZWYIJCSA-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: 404.60

Molecular Weight (Monoisotopic): 404.3039

AlogP: 3.31

#Rotatable Bonds: 3

Polar Surface Area: 60.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.15

CX Basic pKa: 0.49

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.79

Np Likeness Score: 1.18

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