ID: ALA3349098

Max Phase: Preclinical

Molecular Formula: C24H41N3O2

Molecular Weight: 403.61

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

Standard InChI:  InChI=1S/C24H41N3O2/c1-6-27(7-2)22(28)19-10-9-17-16-8-11-20-24(4,15-13-21(25-29)26(20)5)18(16)12-14-23(17,19)3/h16-20,29H,6-15H2,1-5H3/b25-21+/t16-,17-,18-,19+,20+,23-,24+/m0/s1

Standard InChI Key:  SLDFOQSQCMALNO-CLWIEOJISA-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: 403.61

Molecular Weight (Monoisotopic): 403.3199

AlogP: 4.60

#Rotatable Bonds: 3

Polar Surface Area: 56.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.53

CX Basic pKa: 5.40

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: 0.88

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