6-(7-chlorobenzofuran-2-yl)-2-(methylthio)imidazo[2,1-b][1,3,4]thiadiazole

ID: ALA3730812

Chembl Id: CHEMBL3730812

PubChem CID: 89880974

Max Phase: Preclinical

Molecular Formula: C13H8ClN3OS2

Molecular Weight: 321.81

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CSc1nn2cc(-c3cc4cccc(Cl)c4o3)nc2s1

Standard InChI:  InChI=1S/C13H8ClN3OS2/c1-19-13-16-17-6-9(15-12(17)20-13)10-5-7-3-2-4-8(14)11(7)18-10/h2-6H,1H3

Standard InChI Key:  DQJZCQNMETXRFK-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

Associated Targets(Human)

F2RL3 Tchem Proteinase activated receptor 4 (1491 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: 321.81Molecular Weight (Monoisotopic): 320.9797AlogP: 4.58#Rotatable Bonds: 2
Polar Surface Area: 43.33Molecular Species: NEUTRALHBA: 6HBD: 0
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 1.85CX LogP: 4.81CX LogD: 4.81
Aromatic Rings: 4Heavy Atoms: 20QED Weighted: 0.51Np Likeness Score: -1.84

References

1.  (2013)  Imidazothiadiazole derivatives as protease activated receptor 4 (PAR4) inhibitors for treating platelet aggregation, 

Source