ID: ALA4778457
Chembl Id: CHEMBL4778457
PubChem CID: 162661531
Max Phase: Preclinical
Molecular Formula: C13H15N3O2S
Molecular Weight: 277.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)n1cnnc1SCC(=O)c1ccc(O)cc1
Standard InChI: InChI=1S/C13H15N3O2S/c1-9(2)16-8-14-15-13(16)19-7-12(18)10-3-5-11(17)6-4-10/h3-6,8-9,17H,7H2,1-2H3
Standard InChI Key: RYJDCGGJJNPUBN-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: Unknown | 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: 277.35 | Molecular Weight (Monoisotopic): 277.0885 | AlogP: 2.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.74 | CX Basic pKa: 1.70 | CX LogP: 1.82 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: -1.92 |
| 1. Fonović UP,Knez D,Hrast M,Zidar N,Proj M,Gobec S,Kos J. (2020) Structure-activity relationships of triazole-benzodioxine inhibitors of cathepsin X., 193 [PMID:32208223] [10.1016/j.ejmech.2020.112218] |
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