N-(6-Acetylamino-pyridin-3-yl)-2,6-difluoro-3-(propane-1-sulfonylamino)-benzamide

ID: ALA3732180

Chembl Id: CHEMBL3732180

PubChem CID: 44217409

Max Phase: Preclinical

Molecular Formula: C17H18F2N4O4S

Molecular Weight: 412.42

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H18F2N4O4S/c1-3-8-28(26,27)23-13-6-5-12(18)15(16(13)19)17(25)22-11-4-7-14(20-9-11)21-10(2)24/h4-7,9,23H,3,8H2,1-2H3,(H,22,25)(H,20,21,24)

Standard InChI Key:  OQUFFWRSVMOREL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3732180

   N-(6-acetylamino-pyridin-3-yl)-2,6-difluoro-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: 412.42

Molecular Weight (Monoisotopic): 412.1017

AlogP: 2.72

#Rotatable Bonds: 7

Polar Surface Area: 117.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.85

CX Basic pKa: 3.18

CX LogP: 1.37

CX LogD: 1.36

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -2.17

References

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

Source

Source(1):

• Patent Bioactivity Data