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

ID: ALA3732092

Chembl Id: CHEMBL3732092

PubChem CID: 59418516

Max Phase: Preclinical

Molecular Formula: C19H19F2N3O2S

Molecular Weight: 391.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(F)c(CNc2cnc3ccccc3c2)c1F

Standard InChI:  InChI=1S/C19H19F2N3O2S/c1-2-9-27(25,26)24-18-8-7-16(20)15(19(18)21)12-22-14-10-13-5-3-4-6-17(13)23-11-14/h3-8,10-11,22,24H,2,9,12H2,1H3

Standard InChI Key:  UBXTYZPKAFSYPY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3732092

   N-[2,4-difluoro-3-[(quinolin-3-ylamino)methyl]phenyl]propane-1-sulfonamide

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: 391.44

Molecular Weight (Monoisotopic): 391.1166

AlogP: 4.28

#Rotatable Bonds: 7

Polar Surface Area: 71.09

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.99

CX Basic pKa: 4.53

CX LogP: 3.02

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -2.01

References

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

Source

Source(1):

• Patent Bioactivity Data