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

ID: ALA3715498

Chembl Id: CHEMBL3715498

PubChem CID: 59432538

Max Phase: Preclinical

Molecular Formula: C20H19FN2O2S

Molecular Weight: 370.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(C(=O)N[C@H](C)CO)cc(-c3nccs3)c2)c(F)c1

Standard InChI:  InChI=1S/C20H19FN2O2S/c1-12-3-4-17(18(21)7-12)14-8-15(19(25)23-13(2)11-24)10-16(9-14)20-22-5-6-26-20/h3-10,13,24H,11H2,1-2H3,(H,23,25)/t13-/m1/s1

Standard InChI Key:  YBSRMOKDLSFADM-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA3715498

   3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-hydroxypropan-2-yl]-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: 370.45

Molecular Weight (Monoisotopic): 370.1151

AlogP: 4.04

#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: 2.57

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.58

References

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

Source

Source(1):

• Patent Bioactivity Data