ID: ALA3349512

Max Phase: Preclinical

Molecular Formula: C23H36N2O3

Molecular Weight: 388.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4N(O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C23H36N2O3/c1-5-24(6-2)21(27)18-9-8-16-15-7-10-19-23(4,14-12-20(26)25(19)28)17(15)11-13-22(16,18)3/h10,15-18,28H,5-9,11-14H2,1-4H3/t15-,16-,17-,18+,22-,23+/m0/s1

Standard InChI Key:  HHROUKGGPXNOOL-IKRAPHRESA-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: 388.55

Molecular Weight (Monoisotopic): 388.2726

AlogP: 4.22

#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: 8.50

CX Basic pKa: 0.49

CX LogP: 2.62

CX LogD: 2.59

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.74

Np Likeness Score: 1.12

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