US8575375, B-5

ID: ALA3640617

Chembl Id: CHEMBL3640617

PubChem CID: 58227082

Max Phase: Preclinical

Molecular Formula: C20H34OS

Molecular Weight: 322.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS[C@H]1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C

Standard InChI:  InChI=1S/C20H34OS/c1-19-10-8-14(21)12-13(19)4-5-15-16-6-7-18(22-3)20(16,2)11-9-17(15)19/h13-18,21H,4-12H2,1-3H3/t13-,14+,15?,16?,17?,18-,19-,20-/m0/s1

Standard InChI Key:  YURKCPXCRYAJFP-NSZABGKFSA-N

Alternative Forms

1. Parent:

   

   ALA3640617

   (3R,5S,10S,13S,17S)-10,13-dimethyl-17-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

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

Calculated Properties

Molecular Weight: 322.56

Molecular Weight (Monoisotopic): 322.2330

AlogP: 5.12

#Rotatable Bonds: 1

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: 1.97

References

1.  (2013)  Androstane and pregnane steroids with potent allosteric GABA receptor chloride ionophore modulating properties, 

Source

Source(1):

• BindingDB Database