(S)-4'-Methyl-5-(4-methyl-thiazol-5-yl)-biphenyl-3-carboxylic acid(2-hydroxy-1-methyl-ethyl)-amide

ID: ALA3716852

Chembl Id: CHEMBL3716852

PubChem CID: 24795089

Max Phase: Preclinical

Molecular Formula: C21H22N2O2S

Molecular Weight: 366.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(-c3scnc3C)c2)cc1

Standard InChI:  InChI=1S/C21H22N2O2S/c1-13-4-6-16(7-5-13)17-8-18(20-15(3)22-12-26-20)10-19(9-17)21(25)23-14(2)11-24/h4-10,12,14,24H,11H2,1-3H3,(H,23,25)/t14-/m0/s1

Standard InChI Key:  ZONBYIKECLGYMW-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA3716852

   N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)-5-(4-methyl-1,3-thiazol-5-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: 366.49

Molecular Weight (Monoisotopic): 366.1402

AlogP: 4.20

#Rotatable Bonds: 5

Polar Surface Area: 62.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.61

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.05

References

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

Source

Source(1):

• Patent Bioactivity Data