ID: ALA3349128

Max Phase: Preclinical

Molecular Formula: C19H28KNO3

Molecular Weight: 319.45

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]2C(=O)[O-].[K+]

Standard InChI:  InChI=1S/C19H29NO3.K/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15;/h11-15H,3-10H2,1-2H3,(H,20,21)(H,22,23);/q;+1/p-1/t11-,12-,13-,14+,15?,18-,19+;/m0./s1

Standard InChI Key:  DPTBTTTYGOWNNK-SESNLFEMSA-M

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: 319.45

Molecular Weight (Monoisotopic): 319.2147

AlogP: 3.21

#Rotatable Bonds: 1

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.80

CX Basic pKa:

CX LogP: 2.60

CX LogD: 0.05

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: 1.68

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