ID: ALA3732642
Chembl Id: CHEMBL3732642
PubChem CID: 89881053
Max Phase: Preclinical
Molecular Formula: C14H11N3OS2
Molecular Weight: 301.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1nn2cc(-c3cc4ccc(C)cc4o3)nc2s1
Standard InChI: InChI=1S/C14H11N3OS2/c1-8-3-4-9-6-12(18-11(9)5-8)10-7-17-13(15-10)20-14(16-17)19-2/h3-7H,1-2H3
Standard InChI Key: PCWYVKVOKAZCLO-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: 301.40 | Molecular Weight (Monoisotopic): 301.0344 | AlogP: 4.23 | #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: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: -1.56 |
| 1. (2013) Imidazothiadiazole derivatives as protease activated receptor 4 (PAR4) inhibitors for treating platelet aggregation, |
Source(1):
