N-(6-Benzylamino-pyridin-3-yl)-6-chloro-2-fluoro-3-(propane-1-sulfonylammo)-benzamide

ID: ALA3729849

Chembl Id: CHEMBL3729849

PubChem CID: 59418509

Max Phase: Preclinical

Molecular Formula: C22H22ClFN4O3S

Molecular Weight: 476.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NCc3ccccc3)nc2)c1F

Standard InChI:  InChI=1S/C22H22ClFN4O3S/c1-2-12-32(30,31)28-18-10-9-17(23)20(21(18)24)22(29)27-16-8-11-19(26-14-16)25-13-15-6-4-3-5-7-15/h3-11,14,28H,2,12-13H2,1H3,(H,25,26)(H,27,29)

Standard InChI Key:  ONPHNVBFVXFPQU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3729849

   N-[6-(benzylamino)pyridin-3-yl]-6-chloro-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: 476.96

Molecular Weight (Monoisotopic): 476.1085

AlogP: 4.89

#Rotatable Bonds: 9

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: 5.65

CX LogP: 3.79

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -2.09

References

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

Source

Source(1):

• Patent Bioactivity Data