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

ID: ALA3719136

Chembl Id: CHEMBL3719136

PubChem CID: 25167625

Max Phase: Preclinical

Molecular Formula: C23H25N3O3S

Molecular Weight: 423.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cnc(-c2cc(C(=O)NC(C)COC)cc(-c3ccc(C)cc3)c2)s1

Standard InChI:  InChI=1S/C23H25N3O3S/c1-14-5-7-16(8-6-14)17-9-18(21(27)26-15(2)13-29-4)11-19(10-17)23-25-12-20(30-23)22(28)24-3/h5-12,15H,13H2,1-4H3,(H,24,28)(H,26,27)

Standard InChI Key:  FEOXMZKMTZPLML-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3719136

   2-[3-(1-methoxypropan-2-ylcarbamoyl)-5-(4-methylphenyl)phenyl]-N-methyl-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: 423.54

Molecular Weight (Monoisotopic): 423.1617

AlogP: 3.91

#Rotatable Bonds: 7

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: 13.15

CX Basic pKa: 1.05

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -1.46

References

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

Source

Source(1):

• Patent Bioactivity Data