(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxo-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide

ID: ALA4540042

Chembl Id: CHEMBL4540042

Cas Number: 155651-56-2

PubChem CID: 132992

Max Phase: Preclinical

Molecular Formula: C28H35F3N2O2

Molecular Weight: 488.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)(c1ccccc1)C(F)(F)F

Standard InChI:  InChI=1S/C28H35F3N2O2/c1-25-15-13-20-18(9-12-22-26(20,2)16-14-23(34)32-22)19(25)10-11-21(25)24(35)33-27(3,28(29,30)31)17-7-5-4-6-8-17/h4-8,14,16,18-22H,9-13,15H2,1-3H3,(H,32,34)(H,33,35)/t18-,19-,20-,21+,22+,25-,26+,27?/m0/s1

Standard InChI Key:  FAIZUAWLKOHMOP-ZOIXLQFFSA-N

Alternative Forms

1. Parent:

   

   ALA4540042

   (22RS-N-1,1,1-Trifluoro-2-phenylprop-2-yl)-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 488.59

Molecular Weight (Monoisotopic): 488.2651

AlogP: 5.49

#Rotatable Bonds: 3

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.84

CX Basic pKa: 0.11

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.59

Np Likeness Score: 1.27

References

1. Meanwell NA..  (2018)  Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design.,  61  (14): [PMID:29400967] [10.1021/acs.jmedchem.7b01788]

Source

Source(1):

• Scientific Literature