(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide

ID: ALA4569322

Chembl Id: CHEMBL4569322

Cas Number: 188754-67-8

PubChem CID: 9915313

Max Phase: Preclinical

Molecular Formula: C28H32F6N2O2

Molecular Weight: 542.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC(c3ccccc3)(C(F)(F)F)C(F)(F)F)CC[C@@H]12

Standard InChI:  InChI=1S/C28H32F6N2O2/c1-24-14-12-19-17(8-11-21-25(19,2)15-13-22(37)35-21)18(24)9-10-20(24)23(38)36-26(27(29,30)31,28(32,33)34)16-6-4-3-5-7-16/h3-7,13,15,17-21H,8-12,14H2,1-2H3,(H,35,37)(H,36,38)/t17-,18-,19-,20+,21+,24-,25+/m0/s1

Standard InChI Key:  CUHBWKJGTVFTMR-QKONGSNMSA-N

Alternative Forms

1. Parent:

   

   ALA4569322

   Unii-rvw8CZ26BK

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: 542.56

Molecular Weight (Monoisotopic): 542.2368

AlogP: 6.04

#Rotatable Bonds: 3

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.13

CX Basic pKa: ┄

CX LogP: 5.64

CX LogD: 5.64

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.46

Np Likeness Score: 1.18

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