US8575375, A2-B

ID: ALA3640616

Chembl Id: CHEMBL3640616

PubChem CID: 58227084

Max Phase: Preclinical

Molecular Formula: C20H33NO3

Molecular Weight: 335.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@]1(O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[N+](=O)[O-])C3CC[C@H]2C1

Standard InChI:  InChI=1S/C20H33NO3/c1-18(22)10-11-19(2)13(12-18)4-5-14-15-6-7-17(21(23)24)20(15,3)9-8-16(14)19/h13-17,22H,4-12H2,1-3H3/t13-,14?,15?,16?,17-,18+,19-,20-/m0/s1

Standard InChI Key:  SCLZOWKUTFYLGM-UOXHNUPUSA-N

Alternative Forms

1. Parent:

   

   ALA3640616

   (3R,5S,10S,13S,17S)-3,10,13-trimethyl-17-nitro-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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: 335.49

Molecular Weight (Monoisotopic): 335.2460

AlogP: 4.43

#Rotatable Bonds: 1

Polar Surface Area: 63.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.48

CX Basic pKa:

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: 1.76

References

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

Source

Source(1):

• BindingDB Database