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

ID: ALA3717138

Chembl Id: CHEMBL3717138

PubChem CID: 59432555

Max Phase: Preclinical

Molecular Formula: C25H29N3O2S

Molecular Weight: 435.59

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(C(=O)N[C@H](C)CN3CCOCC3)cc(-c3scnc3C)c2)cc1

Standard InChI:  InChI=1S/C25H29N3O2S/c1-17-4-6-20(7-5-17)21-12-22(24-19(3)26-16-31-24)14-23(13-21)25(29)27-18(2)15-28-8-10-30-11-9-28/h4-7,12-14,16,18H,8-11,15H2,1-3H3,(H,27,29)/t18-/m1/s1

Standard InChI Key:  KUFCUTXKTVEAKW-GOSISDBHSA-N

Associated Targets(Human)

P2RX2 Tchem P2X2/P2X3 heterotrimeric receptor (633 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

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: 435.59Molecular Weight (Monoisotopic): 435.1980AlogP: 4.54#Rotatable Bonds: 6
Polar Surface Area: 54.46Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.29CX LogP: 3.86CX LogD: 3.83
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.62Np Likeness Score: -1.53

References

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

Source