| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4471498
Max Phase: Preclinical
Molecular Formula: C18H13Cl2N3O3S
Molecular Weight: 422.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=N/Nc2nccs2)ccc1OC(=O)c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C18H13Cl2N3O3S/c1-25-16-8-11(10-22-23-18-21-6-7-27-18)2-5-15(16)26-17(24)13-4-3-12(19)9-14(13)20/h2-10H,1H3,(H,21,23)/b22-10+
Standard InChI Key: SSKFOHRKHNNUSS-LSHDLFTRSA-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: 422.29 | Molecular Weight (Monoisotopic): 421.0055 | AlogP: 5.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.83 | CX Basic pKa: 4.23 | CX LogP: 5.86 | CX LogD: 5.85 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.26 | Np Likeness Score: -1.71 |
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):