(1S,3aS,3bS,9aR,9bS,11aS)-N,N-diethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide

ID: ALA1762031

Chembl Id: CHEMBL1762031

Max Phase: Preclinical

Molecular Formula: C24H38N2O2

Molecular Weight: 386.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C24H38N2O2/c1-6-26(7-2)22(28)19-9-8-17-16-14-25-21-15(3)20(27)11-13-24(21,5)18(16)10-12-23(17,19)4/h16-19,25H,6-14H2,1-5H3/t16-,17-,18-,19+,23-,24+/m0/s1

Standard InChI Key:  OJXBUKBKWQOFGZ-KCQAWASRSA-N

Alternative Forms

1. Parent:

   

   ALA1762031

   ---

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: 386.58

Molecular Weight (Monoisotopic): 386.2933

AlogP: 4.16

#Rotatable Bonds: 3

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.49

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.79

Np Likeness Score: 1.13

References

1. Thomas ST, Yang X, Sampson NS..  (2011)  Inhibition of the M. tuberculosis 3β-hydroxysteroid dehydrogenase by azasteroids.,  21  (8): [PMID:21439822] [10.1016/j.bmcl.2011.03.004]

2. Kumar R, Kumar M.  (2013)  3D-QSAR CoMFA and CoMSIA studies for design of potent human steroid 5-reductase inhibitors,  22  (1): [10.1007/s00044-012-0006-1]

Source

Source(1):

• Scientific Literature