6-Chloro-N-[5-(4-chloro-phenyl)-2H-pyrazol-3-yl]-2-fluoro-3-(propane-1-sulfonylamino)-benzamide

ID: ALA3729881

Chembl Id: CHEMBL3729881

PubChem CID: 59418547

Max Phase: Preclinical

Molecular Formula: C19H17Cl2FN4O3S

Molecular Weight: 471.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cc(-c3ccc(Cl)cc3)n[nH]2)c1F

Standard InChI:  InChI=1S/C19H17Cl2FN4O3S/c1-2-9-30(28,29)26-14-8-7-13(21)17(18(14)22)19(27)23-16-10-15(24-25-16)11-3-5-12(20)6-4-11/h3-8,10,26H,2,9H2,1H3,(H2,23,24,25,27)

Standard InChI Key:  ALIYGCIVOHXRGL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3729881

   6-chloro-N-[5-(4-chlorophenyl)-1H-pyrazol-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: 471.34

Molecular Weight (Monoisotopic): 470.0382

AlogP: 4.93

#Rotatable Bonds: 7

Polar Surface Area: 103.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.73

CX Basic pKa: 2.37

CX LogP: 4.25

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -2.19

References

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

Source

Source(1):

• Patent Bioactivity Data