6-Chloro-N-(6-cyclopentylamino-pyridin-3-yl)-2-fluoro-3-(propane-1-sulfonylamino)-benzamide

ID: ALA3731026

Chembl Id: CHEMBL3731026

PubChem CID: 59418552

Max Phase: Preclinical

Molecular Formula: C20H24ClFN4O3S

Molecular Weight: 454.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC3CCCC3)nc2)c1F

Standard InChI:  InChI=1S/C20H24ClFN4O3S/c1-2-11-30(28,29)26-16-9-8-15(21)18(19(16)22)20(27)25-14-7-10-17(23-12-14)24-13-5-3-4-6-13/h7-10,12-13,26H,2-6,11H2,1H3,(H,23,24)(H,25,27)

Standard InChI Key:  FNTLCAGZNVQXTA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3731026

   6-chloro-N-[6-(cyclopentylamino)pyridin-3-yl]-2-fluoro-3-(propylsulfonylamino)benzamide

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: 454.96

Molecular Weight (Monoisotopic): 454.1242

AlogP: 4.63

#Rotatable Bonds: 8

Polar Surface Area: 100.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.74

CX Basic pKa: 5.66

CX LogP: 3.42

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -2.11

References

1.  (2014)  2-fluoro-benzenesulfonamide compounds as RAF kinase modulators, 

Source

Source(1):

• Patent Bioactivity Data