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

ID: ALA3715880

Chembl Id: CHEMBL3715880

PubChem CID: 25167627

Max Phase: Preclinical

Molecular Formula: C24H22N4OS

Molecular Weight: 414.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-c3scnc3C)c2)cc1

Standard InChI:  InChI=1S/C24H22N4OS/c1-15-4-6-18(7-5-15)19-10-20(23-17(3)27-14-30-23)12-21(11-19)24(29)28-16(2)22-13-25-8-9-26-22/h4-14,16H,1-3H3,(H,28,29)

Standard InChI Key:  IMMYKGQHFCLMCG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715880

   3-(4-methylphenyl)-5-(4-methyl-1,3-thiazol-5-yl)-N-(1-pyrazin-2-ylethyl)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: 414.53

Molecular Weight (Monoisotopic): 414.1514

AlogP: 5.37

#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: 13.93

CX Basic pKa: 2.62

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.31

References

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

Source

Source(1):

• Patent Bioactivity Data