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

ID: ALA3733210

Chembl Id: CHEMBL3733210

PubChem CID: 59418569

Max Phase: Preclinical

Molecular Formula: C18H22ClFN4O3S

Molecular Weight: 428.92

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H22ClFN4O3S/c1-4-9-28(26,27)24-14-7-6-13(19)16(17(14)20)18(25)23-12-5-8-15(21-10-12)22-11(2)3/h5-8,10-11,24H,4,9H2,1-3H3,(H,21,22)(H,23,25)

Standard InChI Key:  FKMIDKFGUSTAIP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3733210

   6-chloro-2-fluoro-N-(6-isopropylamino-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: 428.92

Molecular Weight (Monoisotopic): 428.1085

AlogP: 4.10

#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: 2.84

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -2.21

References

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

Source

Source(1):

• Patent Bioactivity Data