4'-Methyl-5-(4-methyl-thiazol-5-yl)-biphenyl-3-carboxylic acid [(R)-2-(4-acetyl-piperazin-1-yl)-1-methyl-ethyl]-amide

ID: ALA3716853

Chembl Id: CHEMBL3716853

PubChem CID: 59432573

Max Phase: Preclinical

Molecular Formula: C27H32N4O2S

Molecular Weight: 476.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc(-c3ccc(C)cc3)cc(-c3scnc3C)c2)CC1

Standard InChI:  InChI=1S/C27H32N4O2S/c1-18-5-7-22(8-6-18)23-13-24(26-20(3)28-17-34-26)15-25(14-23)27(33)29-19(2)16-30-9-11-31(12-10-30)21(4)32/h5-8,13-15,17,19H,9-12,16H2,1-4H3,(H,29,33)/t19-/m1/s1

Standard InChI Key:  FGYUEVCFRJHWRM-LJQANCHMSA-N

Alternative Forms

1. Parent:

   

   ALA3716853

   N-[(2R)-1-(4-acetylpiperazin-1-yl)propan-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: 476.65

Molecular Weight (Monoisotopic): 476.2246

AlogP: 4.38

#Rotatable Bonds: 6

Polar Surface Area: 65.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.40

CX LogP: 3.15

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.57

Np Likeness Score: -1.45

References

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

Source

Source(1):

• Patent Bioactivity Data