ID: ALA2311155

Max Phase: Preclinical

Molecular Formula: C19H26O2

Molecular Weight: 286.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  [3H]C1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12

Standard InChI:  InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1/i4T/t4?,14-,15-,16-,18-,19-

Standard InChI Key:  AEMFNILZOJDQLW-GAFYTTOSSA-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: 286.42

Molecular Weight (Monoisotopic): 286.1933

AlogP: 4.09

#Rotatable Bonds: 0

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: 2.14

References

1. Li X, Singh SM, Côté J, Laplante S, Veilleux R, Labrie F..  (1995)  Synthesis and in vitro evaluation of 4-substituted N-(1,1-dimethylethyl)-3-oxo-4-androstene-17 beta-carboxamides as 5 alpha-reductase inhibitors and antiandrogens.,  38  (9): [PMID:7739004] [10.1021/jm00009a006]

Source

Source(1):

• Scientific Literature