| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4559160
Max Phase: Preclinical
Molecular Formula: C13H12BrN3O2S
Molecular Weight: 354.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1sc(N/N=C/c2ccc(Br)cc2)nc1C
Standard InChI: InChI=1S/C13H12BrN3O2S/c1-8-11(12(18)19-2)20-13(16-8)17-15-7-9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H,16,17)/b15-7+
Standard InChI Key: WNBBAOUKWJUFEG-VIZOYTHASA-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: 354.23 | Molecular Weight (Monoisotopic): 352.9834 | AlogP: 3.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.69 | CX Basic pKa: 4.43 | CX LogP: 4.18 | CX LogD: 4.17 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: -2.12 |
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):