Propane-1-sulfonic acid[2,4-difluoro-3-(quinolin-3-yloxymethyl)-phenyl]-amide

ID: ALA3730296

Chembl Id: CHEMBL3730296

PubChem CID: 59418531

Max Phase: Preclinical

Molecular Formula: C19H18F2N2O3S

Molecular Weight: 392.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(F)c(COc2cnc3ccccc3c2)c1F

Standard InChI:  InChI=1S/C19H18F2N2O3S/c1-2-9-27(24,25)23-18-8-7-16(20)15(19(18)21)12-26-14-10-13-5-3-4-6-17(13)22-11-14/h3-8,10-11,23H,2,9,12H2,1H3

Standard InChI Key:  GOLCVFKZKIIDKD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3730296

   Propane-1-sulfonic acid [2,4-difluoro-3-(quinolin-3-yloxymethyl)-phenyl]-amide

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: 392.43

Molecular Weight (Monoisotopic): 392.1006

AlogP: 4.24

#Rotatable Bonds: 7

Polar Surface Area: 68.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.97

CX Basic pKa: 3.91

CX LogP: 3.39

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -1.84

References

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

Source

Source(1):

• Patent Bioactivity Data