6-Chloro-2-fluoro-N-[6-(5-methyl-thiazol-2-ylamino)-pyridin-3-yl]-3-(propane-1-sulfonylamino)-benzamide

ID: ALA3730067

Chembl Id: CHEMBL3730067

PubChem CID: 59418544

Max Phase: Preclinical

Molecular Formula: C19H19ClFN5O3S2

Molecular Weight: 483.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(Nc3ncc(C)s3)nc2)c1F

Standard InChI:  InChI=1S/C19H19ClFN5O3S2/c1-3-8-31(28,29)26-14-6-5-13(20)16(17(14)21)18(27)24-12-4-7-15(22-10-12)25-19-23-9-11(2)30-19/h4-7,9-10,26H,3,8H2,1-2H3,(H,24,27)(H,22,23,25)

Standard InChI Key:  DVSAKSWEWPBWQZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3730067

   6-chloro-2-fluoro-N-[6-(5-methyl-thiazol-2-ylamino)-pyridin-3-yl]-3-(propane-1-sulfonylamino)-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: 483.98

Molecular Weight (Monoisotopic): 483.0602

AlogP: 4.79

#Rotatable Bonds: 8

Polar Surface Area: 113.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.73

CX Basic pKa: 3.02

CX LogP: 4.02

CX LogD: 4.00

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -2.49

References

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

Source

Source(1):

• Patent Bioactivity Data