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

ID: ALA3719058

Chembl Id: CHEMBL3719058

PubChem CID: 25167492

Max Phase: Preclinical

Molecular Formula: C26H24N2OS

Molecular Weight: 412.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(C(=O)NC(C)(C)c3ccccc3)cc(-c3nccs3)c2)cc1

Standard InChI:  InChI=1S/C26H24N2OS/c1-18-9-11-19(12-10-18)20-15-21(17-22(16-20)25-27-13-14-30-25)24(29)28-26(2,3)23-7-5-4-6-8-23/h4-17H,1-3H3,(H,28,29)

Standard InChI Key:  NCOOLZQQHHZGQS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3719058

   3-(4-methylphenyl)-N-(2-phenylpropan-2-yl)-5-(1,3-thiazol-2-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: 412.56

Molecular Weight (Monoisotopic): 412.1609

AlogP: 6.45

#Rotatable Bonds: 5

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.57

CX LogP: 6.31

CX LogD: 6.31

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.48

References

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

Source

Source(1):

• Patent Bioactivity Data