N-(2-Acetylamino-pyrimidin-5-yl)-6-chloro-2-fluoro-3-(propane-1-sulfonylamino)-benzamide

ID: ALA3731433

Chembl Id: CHEMBL3731433

PubChem CID: 59418492

Max Phase: Preclinical

Molecular Formula: C16H17ClFN5O4S

Molecular Weight: 429.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc(NC(C)=O)nc2)c1F

Standard InChI:  InChI=1S/C16H17ClFN5O4S/c1-3-6-28(26,27)23-12-5-4-11(17)13(14(12)18)15(25)22-10-7-19-16(20-8-10)21-9(2)24/h4-5,7-8,23H,3,6H2,1-2H3,(H,22,25)(H,19,20,21,24)

Standard InChI Key:  SRBBOMBEHYDUNG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3731433

   N-(2-acetylamino-pyrimidin-5-yl)-6-chloro-2-fluoro-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: 429.86

Molecular Weight (Monoisotopic): 429.0674

AlogP: 2.63

#Rotatable Bonds: 7

Polar Surface Area: 130.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.73

CX Basic pKa: 0.95

CX LogP: 1.21

CX LogD: 1.19

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -2.03

References

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

Source

Source(1):

• Patent Bioactivity Data