ID: ALA4794067
Chembl Id: CHEMBL4794067
PubChem CID: 162673022
Max Phase: Preclinical
Molecular Formula: C15H17N3O4S
Molecular Weight: 335.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)n1cnnc1SCC(=O)c1ccc(OCC(=O)O)cc1
Standard InChI: InChI=1S/C15H17N3O4S/c1-10(2)18-9-16-17-15(18)23-8-13(19)11-3-5-12(6-4-11)22-7-14(20)21/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)
Standard InChI Key: HEHCLWCIWSSMCZ-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: 335.39 | Molecular Weight (Monoisotopic): 335.0940 | AlogP: 2.30 | #Rotatable Bonds: 8 |
| Polar Surface Area: 94.31 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.16 | CX Basic pKa: 1.68 | CX LogP: 1.24 | CX LogD: -2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -2.03 |
| 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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