2',4'-Difluoro-5-thiazol-5-yl-biphenyl-3-carboxylic acid(2-methoxy-1-methyl-ethyl)-amide

ID: ALA3715867

Chembl Id: CHEMBL3715867

PubChem CID: 59432547

Max Phase: Preclinical

Molecular Formula: C20H18F2N2O2S

Molecular Weight: 388.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCC(C)NC(=O)c1cc(-c2cncs2)cc(-c2ccc(F)cc2F)c1

Standard InChI:  InChI=1S/C20H18F2N2O2S/c1-12(10-26-2)24-20(25)15-6-13(17-4-3-16(21)8-18(17)22)5-14(7-15)19-9-23-11-27-19/h3-9,11-12H,10H2,1-2H3,(H,24,25)

Standard InChI Key:  OKVXJJWCNMWFGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715867

   3-(2,4-difluorophenyl)-N-(1-methoxypropan-2-yl)-5-(1,3-thiazol-5-yl)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: 388.44

Molecular Weight (Monoisotopic): 388.1057

AlogP: 4.52

#Rotatable Bonds: 6

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.79

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -1.39

References

1.  (2010)  Thiazole and oxazole-substituted arylamides as P2X3 and P2X2/3 antagonists, 

Source

Source(1):

• Patent Bioactivity Data