6-Chloro-2-fluoro-3-(propane-1-sulfonylamino)-N-{6-[(thiophen-2-ylmethyl)-amino]-pyridin-3-yl}-benzamide

ID: ALA3729669

Chembl Id: CHEMBL3729669

PubChem CID: 59418494

Max Phase: Preclinical

Molecular Formula: C20H20ClFN4O3S2

Molecular Weight: 482.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NCc3cccs3)nc2)c1F

Standard InChI:  InChI=1S/C20H20ClFN4O3S2/c1-2-10-31(28,29)26-16-7-6-15(21)18(19(16)22)20(27)25-13-5-8-17(23-11-13)24-12-14-4-3-9-30-14/h3-9,11,26H,2,10,12H2,1H3,(H,23,24)(H,25,27)

Standard InChI Key:  NZRAONTUJYLWKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3729669

   6-chloro-2-fluoro-3-(propylsulfonylamino)-N-[6-(thiophen-2-ylmethylamino)pyridin-3-yl]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: 482.99

Molecular Weight (Monoisotopic): 482.0649

AlogP: 4.95

#Rotatable Bonds: 9

Polar Surface Area: 100.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.74

CX Basic pKa: 5.64

CX LogP: 3.70

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -2.65

References

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

Source

Source(1):

• Patent Bioactivity Data