ID: ALA3731536
Chembl Id: CHEMBL3731536
PubChem CID: 89880981
Max Phase: Preclinical
Molecular Formula: C15H13N3O2S2
Molecular Weight: 331.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2oc(-c3cn4nc(SC)sc4n3)c(C)c2c1
Standard InChI: InChI=1S/C15H13N3O2S2/c1-8-10-6-9(19-2)4-5-12(10)20-13(8)11-7-18-14(16-11)22-15(17-18)21-3/h4-7H,1-3H3
Standard InChI Key: UHQLYYXLXPPIEK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 331.42 | Molecular Weight (Monoisotopic): 331.0449 | AlogP: 4.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.56 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.85 | CX LogP: 4.56 | CX LogD: 4.56 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: -1.36 |
| 1. (2013) Imidazothiadiazole derivatives as protease activated receptor 4 (PAR4) inhibitors for treating platelet aggregation, |
Source(1):
