ID: ALA4786943
Chembl Id: CHEMBL4786943
PubChem CID: 162667702
Max Phase: Preclinical
Molecular Formula: C15H20N4OS
Molecular Weight: 304.42
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)n1cnnc1SCC(=O)c1ccc(N(C)C)cc1
Standard InChI: InChI=1S/C15H20N4OS/c1-11(2)19-10-16-17-15(19)21-9-14(20)12-5-7-13(8-6-12)18(3)4/h5-8,10-11H,9H2,1-4H3
Standard InChI Key: JSDOXAGYZHPPPU-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: 304.42 | Molecular Weight (Monoisotopic): 304.1358 | AlogP: 2.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 51.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.35 | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.61 | Np Likeness Score: -2.39 |
| 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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