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SID14736084
ID: ALA1331625
Chembl Id: CHEMBL1331625
PubChem CID: 2962925
Max Phase: Preclinical
Molecular Formula: C13H13N3O3S
Molecular Weight: 291.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cn1cnnc1SCC(=O)c1ccc2c(c1)OCCO2
Standard InChI: InChI=1S/C13H13N3O3S/c1-16-8-14-15-13(16)20-7-10(17)9-2-3-11-12(6-9)19-5-4-18-11/h2-3,6,8H,4-5,7H2,1H3
Standard InChI Key: SHFGSJOGLFGDSJ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 291.33 | Molecular Weight (Monoisotopic): 291.0678 | AlogP: 1.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.57 | CX Basic pKa: 1.76 | CX LogP: 0.86 | CX LogD: 0.86 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: -2.22 |
References
| 1. PubChem BioAssay data set, |
| 2. 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] |
