N-{5-[2,6-Difluoro-3-(propane-1-sulfonylamino)-benzylamino]-pyridin-2-yl}-acetamide

ID: ALA3731910

Chembl Id: CHEMBL3731910

PubChem CID: 59418524

Max Phase: Preclinical

Molecular Formula: C17H20F2N4O3S

Molecular Weight: 398.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(F)c(CNc2ccc(NC(C)=O)nc2)c1F

Standard InChI:  InChI=1S/C17H20F2N4O3S/c1-3-8-27(25,26)23-15-6-5-14(18)13(17(15)19)10-20-12-4-7-16(21-9-12)22-11(2)24/h4-7,9,20,23H,3,8,10H2,1-2H3,(H,21,22,24)

Standard InChI Key:  VIBFRNXRUQYPPA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3731910

   N-[5-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]methylamino]pyridin-2-yl]acetamide

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: 398.44

Molecular Weight (Monoisotopic): 398.1224

AlogP: 3.08

#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: 8.99

CX Basic pKa: 4.15

CX LogP: 1.48

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -2.15

References

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

Source

Source(1):

• Patent Bioactivity Data