(R)-4'-Methyl-5-thiazol-2-yl-biphenyl-3-carboxylic acid [1-(4-methoxy-phenyl)-ethyl]-amide

ID: ALA3717004

Chembl Id: CHEMBL3717004

PubChem CID: 59432574

Max Phase: Preclinical

Molecular Formula: C26H24N2O2S

Molecular Weight: 428.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(C)cc3)cc(-c3nccs3)c2)cc1

Standard InChI:  InChI=1S/C26H24N2O2S/c1-17-4-6-20(7-5-17)21-14-22(16-23(15-21)26-27-12-13-31-26)25(29)28-18(2)19-8-10-24(30-3)11-9-19/h4-16,18H,1-3H3,(H,28,29)/t18-/m1/s1

Standard InChI Key:  FDXOBXRQCZPYGI-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA3717004

   N-[(1R)-1-(4-methoxyphenyl)ethyl]-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: 428.56

Molecular Weight (Monoisotopic): 428.1558

AlogP: 6.29

#Rotatable Bonds: 6

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.57

CX LogP: 5.88

CX LogD: 5.88

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -1.39

References

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

Source

Source(1):

• Patent Bioactivity Data