(3aS,4S,9bR)-N-(2-fluorophenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

ID: ALA4445140

Chembl Id: CHEMBL4445140

PubChem CID: 2231288

Max Phase: Preclinical

Molecular Formula: C24H20F2N2O2S

Molecular Weight: 438.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccccc1F)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(F)cc1)N2

Standard InChI:  InChI=1S/C24H20F2N2O2S/c25-16-10-8-15(9-11-16)24-19-5-3-4-18(19)20-14-17(12-13-22(20)27-24)31(29,30)28-23-7-2-1-6-21(23)26/h1-4,6-14,18-19,24,27-28H,5H2/t18-,19+,24-/m1/s1

Standard InChI Key:  HEQWCUKWRYJVJE-YDIMBITNSA-N

Alternative Forms

1. Parent:

   

   ALA4445140

   (3aS,4S,9bR)-N-(2-fluorophenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

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: 438.50

Molecular Weight (Monoisotopic): 438.1214

AlogP: 5.59

#Rotatable Bonds: 4

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.87

CX Basic pKa: 1.25

CX LogP: 4.76

CX LogD: 4.75

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -1.46

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data