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

ID: ALA3717144

Chembl Id: CHEMBL3717144

PubChem CID: 59432576

Max Phase: Preclinical

Molecular Formula: C24H26N2O4S

Molecular Weight: 438.55

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H26N2O4S/c1-5-30-24(28)21-13-25-23(31-21)20-11-18(17-8-6-15(2)7-9-17)10-19(12-20)22(27)26-16(3)14-29-4/h6-13,16H,5,14H2,1-4H3,(H,26,27)

Standard InChI Key:  AWBNUONPNPEGSU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3717144

   Ethyl 2-[3-(1-methoxypropan-2-ylcarbamoyl)-5-(4-methylphenyl)phenyl]-1,3-thiazole-5-carboxylate

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: 438.55

Molecular Weight (Monoisotopic): 438.1613

AlogP: 4.73

#Rotatable Bonds: 8

Polar Surface Area: 77.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.48

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.51

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