ID: ALA3729599
Chembl Id: CHEMBL3729599
PubChem CID: 89881049
Max Phase: Preclinical
Molecular Formula: C14H11N3O2S2
Molecular Weight: 317.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2cc(-c3cn4nc(SC)sc4n3)oc2c1
Standard InChI: InChI=1S/C14H11N3O2S2/c1-18-9-4-3-8-5-12(19-11(8)6-9)10-7-17-13(15-10)21-14(16-17)20-2/h3-7H,1-2H3
Standard InChI Key: RXUGLMZEZHKTHX-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: 317.40 | Molecular Weight (Monoisotopic): 317.0293 | AlogP: 3.93 | #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: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -1.35 |
| 1. (2013) Imidazothiadiazole derivatives as protease activated receptor 4 (PAR4) inhibitors for treating platelet aggregation, |
Source(1):
