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

ID: ALA3732386

Chembl Id: CHEMBL3732386

PubChem CID: 89873480

Max Phase: Preclinical

Molecular Formula: C14H11N3O3S

Molecular Weight: 301.33

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1nn2cc(-c3cc4cccc(OC)c4o3)nc2s1

Standard InChI:  InChI=1S/C14H11N3O3S/c1-18-10-5-3-4-8-6-11(20-12(8)10)9-7-17-13(15-9)21-14(16-17)19-2/h3-7H,1-2H3

Standard InChI Key:  VHHKRYURBTXBLC-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: 301.33Molecular Weight (Monoisotopic): 301.0521AlogP: 3.22#Rotatable Bonds: 3
Polar Surface Area: 61.79Molecular Species: NEUTRALHBA: 7HBD: 0
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 1.96CX LogP: 3.26CX LogD: 3.26
Aromatic Rings: 4Heavy Atoms: 21QED Weighted: 0.58Np Likeness Score: -1.09

References

1.  (2013)  Imidazothiadiazole derivatives as protease activated receptor 4 (PAR4) inhibitors for treating platelet aggregation, 
2. Miller MM, Banville J, Friends TJ, Gagnon M, Hangeland JJ, Lavallée JF, Martel A, O'Grady H, Rémillard R, Ruediger E, Tremblay F, Posy SL, Allegretto NJ, Guarino VR, Harden DG, Harper TW, Hartl K, Josephs J, Malmstrom S, Watson C, Yang Y, Zhang G, Wong P, Yang J, Bouvier M, Seiffert DA, Wexler RR, Lawrence RM, Priestley ES, Marinier A..  (2019)  Discovery of Potent Protease-Activated Receptor 4 Antagonists with in Vivo Antithrombotic Efficacy.,  62  (16): [PMID:31246024] [10.1021/acs.jmedchem.9b00186]