4'-Methyl-5-thiazol-5-yl-biphenyl-3-carboxylic acid(1-pyrazin-2-yl-ethyl)-amide

ID: ALA3719120

Chembl Id: CHEMBL3719120

PubChem CID: 59432543

Max Phase: Preclinical

Molecular Formula: C23H20N4OS

Molecular Weight: 400.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-c3cncs3)c2)cc1

Standard InChI:  InChI=1S/C23H20N4OS/c1-15-3-5-17(6-4-15)18-9-19(22-13-25-14-29-22)11-20(10-18)23(28)27-16(2)21-12-24-7-8-26-21/h3-14,16H,1-2H3,(H,27,28)

Standard InChI Key:  DRQAXANIBUPCQS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3719120

   3-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)-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: 400.51

Molecular Weight (Monoisotopic): 400.1358

AlogP: 5.07

#Rotatable Bonds: 5

Polar Surface Area: 67.77

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.81

CX Basic pKa: 2.79

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.20

References

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

Source

Source(1):

• Patent Bioactivity Data