4'-Methyl-5-thiazol-2-yl-biphenyl-3-carboxylic acid(1,1-dimethyl-propyl)-amide

ID: ALA3715468

Chembl Id: CHEMBL3715468

PubChem CID: 25167622

Max Phase: Preclinical

Molecular Formula: C22H24N2OS

Molecular Weight: 364.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)(C)NC(=O)c1cc(-c2ccc(C)cc2)cc(-c2nccs2)c1

Standard InChI:  InChI=1S/C22H24N2OS/c1-5-22(3,4)24-20(25)18-12-17(16-8-6-15(2)7-9-16)13-19(14-18)21-23-10-11-26-21/h6-14H,5H2,1-4H3,(H,24,25)

Standard InChI Key:  FFXKWMKMHAESDX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715468

   N-(2-methylbutan-2-yl)-3-(4-methylphenyl)-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: 364.51

Molecular Weight (Monoisotopic): 364.1609

AlogP: 5.70

#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: 2.58

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -1.63

References

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

Source

Source(1):

• Patent Bioactivity Data