ID: ALA3728507
Chembl Id: CHEMBL3728507
PubChem CID: 72203403
Max Phase: Preclinical
Molecular Formula: C13H9N3OS2
Molecular Weight: 287.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1nn2cc(-c3cc4ccccc4o3)nc2s1
Standard InChI: InChI=1S/C13H9N3OS2/c1-18-13-15-16-7-9(14-12(16)19-13)11-6-8-4-2-3-5-10(8)17-11/h2-7H,1H3
Standard InChI Key: RRXRVGBFTJMNCG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 287.37 | Molecular Weight (Monoisotopic): 287.0187 | AlogP: 3.93 | #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: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 4 | Heavy Atoms: 19 | QED Weighted: 0.52 | Np Likeness Score: -1.65 |
| 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] |
| 3. Liu S,Li S,Yuan D,Wang E,Xie R,Zhang W,Kong Y,Zhu X. (2021) Protease activated receptor 4 (PAR4) antagonists: Research progress on small molecules in the field of antiplatelet agents., 209 [PMID:33049608] [10.1016/j.ejmech.2020.112893] |
| 4. Liu S, Yuan D, Li S, Xie R, Kong Y, Zhu X.. (2021) Synthesis and evaluation of novel and potent protease activated receptor 4 (PAR4) antagonists based on a quinazolin-4(3H)-one scaffold., 225 [PMID:34391031] [10.1016/j.ejmech.2021.113764] |
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