2-[5-(2-Methoxy-1-methyl-ethylcarbamoyl)-4'-methyl-biphenyl-3-yl]-thiazole-5-carboxylic acid isopropylamide

ID: ALA3715549

Chembl Id: CHEMBL3715549

PubChem CID: 25167624

Max Phase: Preclinical

Molecular Formula: C25H29N3O3S

Molecular Weight: 451.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCC(C)NC(=O)c1cc(-c2ccc(C)cc2)cc(-c2ncc(C(=O)NC(C)C)s2)c1

Standard InChI:  InChI=1S/C25H29N3O3S/c1-15(2)27-24(30)22-13-26-25(32-22)21-11-19(18-8-6-16(3)7-9-18)10-20(12-21)23(29)28-17(4)14-31-5/h6-13,15,17H,14H2,1-5H3,(H,27,30)(H,28,29)

Standard InChI Key:  ICFQPPIWNKUHDI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715549

   2-[3-(1-methoxypropan-2-ylcarbamoyl)-5-(4-methylphenyl)phenyl]-N-propan-2-yl-1,3-thiazole-5-carboxamide

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: 451.59

Molecular Weight (Monoisotopic): 451.1930

AlogP: 4.69

#Rotatable Bonds: 8

Polar Surface Area: 80.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.38

CX Basic pKa: 1.05

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -1.53

References

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

Source

Source(1):

• Patent Bioactivity Data