ID: ALA5272184
Chembl Id: CHEMBL5272184
Max Phase: Preclinical
Molecular Formula: C10H8ClN3O2S
Molecular Weight: 269.71
Associated Items:
Canonical SMILES: O=C(O)CSc1nnc(-c2ccc(Cl)cc2)[nH]1
Standard InChI: InChI=1S/C10H8ClN3O2S/c11-7-3-1-6(2-4-7)9-12-10(14-13-9)17-5-8(15)16/h1-4H,5H2,(H,15,16)(H,12,13,14)
Standard InChI Key: CNJTUQCKXPMLJE-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: | 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: 269.71 | Molecular Weight (Monoisotopic): 269.0026 | AlogP: 2.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.87 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.61 | CX Basic pKa: 1.67 | CX LogP: 2.00 | CX LogD: -1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.83 | Np Likeness Score: -1.72 |
| 1. Aggarwal R, Sumran G.. (2020) An insight on medicinal attributes of 1,2,4-triazoles., 205 [PMID:32771798] [10.1016/j.ejmech.2020.112652] |
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