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

ID: ALA1762033

Chembl Id: CHEMBL1762033

Max Phase: Preclinical

Molecular Formula: C25H40N2O2

Molecular Weight: 400.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1=C2NC[C@H]3[C@@H]4CC[C@H](C(=O)N(CC)CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O

Standard InChI:  InChI=1S/C25H40N2O2/c1-6-16-21(28)12-14-25(5)19-11-13-24(4)18(17(19)15-26-22(16)25)9-10-20(24)23(29)27(7-2)8-3/h17-20,26H,6-15H2,1-5H3/t17-,18-,19-,20+,24-,25+/m0/s1

Standard InChI Key:  JUWFKXUAXIZLAM-PLTCLBSDSA-N

Alternative Forms

1. Parent:

   

   ALA1762033

   ---

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: 400.61

Molecular Weight (Monoisotopic): 400.3090

AlogP: 4.55

#Rotatable Bonds: 4

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: 3.52

CX LogD: 3.52

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.75

Np Likeness Score: 1.06

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