(1S,3aS,3bS,8bS,8cS,10aS)-N,N-diethyl-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,7,7a,8,8a,8b,8c,9,10,10a-hexadecahydrocyclopenta[i]cyclopropa[a]phenanthridine-1-carboxamide

ID: ALA1762039

Chembl Id: CHEMBL1762039

Max Phase: Preclinical

Molecular Formula: C24H36N2O2

Molecular Weight: 384.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C24H36N2O2/c1-5-26(6-2)22(28)18-8-7-16-15-13-25-21-12-20(27)14-11-19(14)24(21,4)17(15)9-10-23(16,18)3/h12,14-19,25H,5-11,13H2,1-4H3/t14?,15-,16-,17-,18+,19?,23-,24-/m0/s1

Standard InChI Key:  HQMJYRQEIJQIFX-OTZKQSIMSA-N

Alternative Forms

1. Parent:

   

   ALA1762039

   ---

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: 384.56

Molecular Weight (Monoisotopic): 384.2777

AlogP: 3.63

#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: 2.60

CX LogD: 2.60

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.81

Np Likeness Score: 1.28

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]

Source

Source(1):

• Scientific Literature