| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4588301
Max Phase: Preclinical
Molecular Formula: C16H13N3OS
Molecular Weight: 295.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1ccccc1/C=N/Nc1nc(-c2ccccc2)cs1
Standard InChI: InChI=1S/C16H13N3OS/c20-15-9-5-4-8-13(15)10-17-19-16-18-14(11-21-16)12-6-2-1-3-7-12/h1-11,20H,(H,18,19)/b17-10+
Standard InChI Key: WOEBAKPXJFRAPH-LICLKQGHSA-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: 295.37 | Molecular Weight (Monoisotopic): 295.0779 | AlogP: 3.96 | #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: 8.73 | CX Basic pKa: 5.00 | CX LogP: 4.87 | CX LogD: 4.84 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: -1.69 |
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):