ID: ALA3732531
Chembl Id: CHEMBL3732531
PubChem CID: 72203545
Max Phase: Preclinical
Molecular Formula: C16H15N3O2S
Molecular Weight: 313.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1cccc2cc(-c3cn4nc(CC)sc4n3)oc12
Standard InChI: InChI=1S/C16H15N3O2S/c1-3-14-18-19-9-11(17-16(19)22-14)13-8-10-6-5-7-12(20-4-2)15(10)21-13/h5-9H,3-4H2,1-2H3
Standard InChI Key: MPJRMCGVWRYIEE-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: 313.38 | Molecular Weight (Monoisotopic): 313.0885 | AlogP: 4.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.12 | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -1.60 |
| 1. (2013) Imidazothiadiazole derivatives as protease activated receptor 4 (PAR4) inhibitors for treating platelet aggregation, |
Source(1):
