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

ID: ALA3717845

Chembl Id: CHEMBL3717845

PubChem CID: 59432533

Max Phase: Preclinical

Molecular Formula: C22H24N2O2S

Molecular Weight: 380.51

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COCC(C)NC(=O)c1cc(-c2ccc(C)cc2)cc(-c2scnc2C)c1

Standard InChI:  InChI=1S/C22H24N2O2S/c1-14-5-7-17(8-6-14)18-9-19(21-16(3)23-13-27-21)11-20(10-18)22(25)24-15(2)12-26-4/h5-11,13,15H,12H2,1-4H3,(H,24,25)

Standard InChI Key:  WWCOHRWAVNZJSZ-UHFFFAOYSA-N

Associated Targets(non-human)

P2rx3 P2X purinoceptor 3 (632 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 380.51Molecular Weight (Monoisotopic): 380.1558AlogP: 4.86#Rotatable Bonds: 6
Polar Surface Area: 51.22Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 2.61CX LogP: 4.01CX LogD: 4.01
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.66Np Likeness Score: -1.23

References

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

Source