ID: ALA3727477
Chembl Id: CHEMBL3727477
PubChem CID: 89873600
Max Phase: Preclinical
Molecular Formula: C12H8N4OS2
Molecular Weight: 288.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1nn2cc(-c3nc4ccccc4s3)nc2s1
Standard InChI: InChI=1S/C12H8N4OS2/c1-17-12-15-16-6-8(14-11(16)19-12)10-13-7-4-2-3-5-9(7)18-10/h2-6H,1H3
Standard InChI Key: KIXVHQHQMOEIDC-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: 288.36 | Molecular Weight (Monoisotopic): 288.0140 | AlogP: 3.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.31 | 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: 1.86 | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 4 | Heavy Atoms: 19 | QED Weighted: 0.57 | Np Likeness Score: -2.33 |
| 1. (2013) Imidazothiadiazole derivatives as protease activated receptor 4 (PAR4) inhibitors for treating platelet aggregation, |
Source(1):
