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

ID: ALA3717916

Chembl Id: CHEMBL3717916

PubChem CID: 25167491

Max Phase: Preclinical

Molecular Formula: C22H25N3OS

Molecular Weight: 379.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(C(=O)NC(C)CN(C)C)cc(-c3nccs3)c2)cc1

Standard InChI:  InChI=1S/C22H25N3OS/c1-15-5-7-17(8-6-15)18-11-19(21(26)24-16(2)14-25(3)4)13-20(12-18)22-23-9-10-27-22/h5-13,16H,14H2,1-4H3,(H,24,26)

Standard InChI Key:  GUVOYIJXBUCRQV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3717916

   N-[1-(dimethylamino)propan-2-yl]-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: 379.53

Molecular Weight (Monoisotopic): 379.1718

AlogP: 4.47

#Rotatable Bonds: 6

Polar Surface Area: 45.23

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.72

CX LogP: 4.33

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -1.64

References

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

Source

Source(1):

• Patent Bioactivity Data