| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4593021
Max Phase: Preclinical
Molecular Formula: C17H15N3OS
Molecular Weight: 309.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1sc(N/N=C/c2cccc(O)c2)nc1-c1ccccc1
Standard InChI: InChI=1S/C17H15N3OS/c1-12-16(14-7-3-2-4-8-14)19-17(22-12)20-18-11-13-6-5-9-15(21)10-13/h2-11,21H,1H3,(H,19,20)/b18-11+
Standard InChI Key: ZQQQXHRRHIICQJ-WOJGMQOQSA-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: 309.39 | Molecular Weight (Monoisotopic): 309.0936 | AlogP: 4.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.18 | CX Basic pKa: 5.48 | CX LogP: 5.52 | CX LogD: 5.48 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.56 | Np Likeness Score: -1.51 |
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):