4'-Methyl-5-(4-methyl-isoxazol-5-yl)-biphenyl-3-carboxylic acid(2-methoxy-1-methyl-ethyl)-amide

ID: ALA3717525

Chembl Id: CHEMBL3717525

PubChem CID: 59432535

Max Phase: Preclinical

Molecular Formula: C22H24N2O3

Molecular Weight: 364.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCC(C)NC(=O)c1cc(-c2ccc(C)cc2)cc(-c2oncc2C)c1

Standard InChI:  InChI=1S/C22H24N2O3/c1-14-5-7-17(8-6-14)18-9-19(21-15(2)12-23-27-21)11-20(10-18)22(25)24-16(3)13-26-4/h5-12,16H,13H2,1-4H3,(H,24,25)

Standard InChI Key:  ZADMDEZTLWZDIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3717525

   N-(1-methoxypropan-2-yl)-3-(4-methyl-1,2-oxazol-5-yl)-5-(4-methylphenyl)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: 364.45

Molecular Weight (Monoisotopic): 364.1787

AlogP: 4.39

#Rotatable Bonds: 6

Polar Surface Area: 64.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.24

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -1.04

References

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

Source

Source(1):

• Patent Bioactivity Data