| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4475261
Max Phase: Preclinical
Molecular Formula: C18H16ClN3O2S
Molecular Weight: 373.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=N/Nc2nccs2)ccc1OCc1ccccc1Cl
Standard InChI: InChI=1S/C18H16ClN3O2S/c1-23-17-10-13(11-21-22-18-20-8-9-25-18)6-7-16(17)24-12-14-4-2-3-5-15(14)19/h2-11H,12H2,1H3,(H,20,22)/b21-11+
Standard InChI Key: AUGJZYMSSXGNJA-SRZZPIQSSA-N
Associated Targets(non-human)
Leucine--tRNA ligase 91 Activities
Molecule Features
| 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 |
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 |
|---|
Properties
| Molecular Weight: 373.87 | Molecular Weight (Monoisotopic): 373.0652 | AlogP: 4.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.88 | CX Basic pKa: 4.58 | CX LogP: 5.16 | CX LogD: 5.15 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -1.84 |
References
| 1. Kovalenko OP, Volynets GP, Rybak MY, Starosyla SA, Gudzera OI, Lukashov SS, Bdzhola VG, Yarmoluk SM, Boshoff HI, Tukalo MA.. (2019) Dual-target inhibitors of mycobacterial aminoacyl-tRNA synthetases among N-benzylidene-N'-thiazol-2-yl-hydrazines., 10 (12): [PMID:32206244] [10.1039/C9MD00347A] |
Source
Source(1):