6-Chloro-2-fluoro-3-(propane-1-sulfonylammo)-N-quuiolin-3-yl-benzamide

ID: ALA3729238

Chembl Id: CHEMBL3729238

PubChem CID: 59418489

Max Phase: Preclinical

Molecular Formula: C19H17ClFN3O3S

Molecular Weight: 421.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3ccccc3c2)c1F

Standard InChI:  InChI=1S/C19H17ClFN3O3S/c1-2-9-28(26,27)24-16-8-7-14(20)17(18(16)21)19(25)23-13-10-12-5-3-4-6-15(12)22-11-13/h3-8,10-11,24H,2,9H2,1H3,(H,23,25)

Standard InChI Key:  RBZANJBJFUKPPG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3729238

   6-chloro-2-fluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide

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: 421.88

Molecular Weight (Monoisotopic): 421.0663

AlogP: 4.43

#Rotatable Bonds: 6

Polar Surface Area: 88.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.73

CX Basic pKa: 3.62

CX LogP: 3.37

CX LogD: 3.36

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -2.14

References

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

Source

Source(1):

• Patent Bioactivity Data