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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
Associated Targets(Human)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 321.81 | Molecular Weight (Monoisotopic): 320.9797 | AlogP: 4.58 | #Rotatable Bonds: 2 |
Polar Surface Area: 43.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 1.85 | CX LogP: 4.81 | CX LogD: 4.81 |
Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: -1.84 |
References
1. (2013) Imidazothiadiazole derivatives as protease activated receptor 4 (PAR4) inhibitors for treating platelet aggregation, |