ID: ALA5282306
Chembl Id: CHEMBL5282306
Max Phase: Preclinical
Molecular Formula: C10H8N4O4S
Molecular Weight: 280.27
Associated Items:
Canonical SMILES: O=C(O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)[nH]1
Standard InChI: InChI=1S/C10H8N4O4S/c15-8(16)5-19-10-11-9(12-13-10)6-1-3-7(4-2-6)14(17)18/h1-4H,5H2,(H,15,16)(H,11,12,13)
Standard InChI Key: SJGWMESYKYEFFL-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: 280.27 | Molecular Weight (Monoisotopic): 280.0266 | AlogP: 1.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 122.01 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.31 | CX Basic pKa: 1.52 | CX LogP: 1.19 | CX LogD: -2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.48 | Np Likeness Score: -1.78 |
| 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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