ID: ALA3349104

Max Phase: Preclinical

Molecular Formula: C20H32N2O2

Molecular Weight: 332.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C(N)=O)[C@@]3(C)CC[C@@H]12

Standard InChI:  InChI=1S/C20H32N2O2/c1-19-10-8-14-12(13(19)5-6-15(19)18(21)24)4-7-16-20(14,2)11-9-17(23)22(16)3/h12-16H,4-11H2,1-3H3,(H2,21,24)/t12-,13-,14-,15+,16?,19-,20+/m0/s1

Standard InChI Key:  RCLUAKWMBDJFMS-BUIZJDPHSA-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: 332.49

Molecular Weight (Monoisotopic): 332.2464

AlogP: 2.95

#Rotatable Bonds: 1

Polar Surface Area: 63.40

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: 1.36

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