ID: ALA3349072

Max Phase: Preclinical

Molecular Formula: C18H29NO2

Molecular Weight: 291.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H]3[C@@H](CCC4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O

Standard InChI:  InChI=1S/C18H29NO2/c1-17-10-8-16(21)19-14(17)5-3-11-12-4-6-15(20)18(12,2)9-7-13(11)17/h11-15,20H,3-10H2,1-2H3,(H,19,21)/t11-,12-,13-,14?,15-,17+,18-/m0/s1

Standard InChI Key:  SXIPXKUAHBNRLJ-VIEVSUEXSA-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: 291.43

Molecular Weight (Monoisotopic): 291.2198

AlogP: 2.87

#Rotatable Bonds: 0

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: 1.92

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