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

ID: ALA3716548

Chembl Id: CHEMBL3716548

PubChem CID: 59432572

Max Phase: Preclinical

Molecular Formula: C24H27N3O3S

Molecular Weight: 437.57

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H27N3O3S/c1-15-6-8-17(9-7-15)18-10-19(22(28)26-16(2)14-30-5)12-20(11-18)23-25-13-21(31-23)24(29)27(3)4/h6-13,16H,14H2,1-5H3,(H,26,28)

Standard InChI Key:  FIAQWKMYSOVFCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3716548

   2-[3-(1-methoxypropan-2-ylcarbamoyl)-5-(4-methylphenyl)phenyl]-N,N-dimethyl-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: 437.57

Molecular Weight (Monoisotopic): 437.1773

AlogP: 4.25

#Rotatable Bonds: 7

Polar Surface Area: 71.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.04

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -1.60

References

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

Source

Source(1):

• Patent Bioactivity Data