ID: ALA4761185
Chembl Id: CHEMBL4761185
PubChem CID: 162659024
Max Phase: Preclinical
Molecular Formula: C14H14N4OS
Molecular Weight: 286.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)n1cnnc1SCC(=O)c1ccc(C#N)cc1
Standard InChI: InChI=1S/C14H14N4OS/c1-10(2)18-9-16-17-14(18)20-8-13(19)12-5-3-11(7-15)4-6-12/h3-6,9-10H,8H2,1-2H3
Standard InChI Key: LZFHCNXYPSEMRU-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: 286.36 | Molecular Weight (Monoisotopic): 286.0888 | AlogP: 2.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.38 | CX Basic pKa: 1.70 | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -2.62 |
| 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] |
Source(1):
