| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4583445
Max Phase: Preclinical
Molecular Formula: C21H20ClN3O3S
Molecular Weight: 429.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=N/Nc2nc(C)c(C(C)=O)s2)ccc1OCc1ccccc1Cl
Standard InChI: InChI=1S/C21H20ClN3O3S/c1-13-20(14(2)26)29-21(24-13)25-23-11-15-8-9-18(19(10-15)27-3)28-12-16-6-4-5-7-17(16)22/h4-11H,12H2,1-3H3,(H,24,25)/b23-11+
Standard InChI Key: SOSZFTSUIHOAQS-FOKLQQMPSA-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: 429.93 | Molecular Weight (Monoisotopic): 429.0914 | AlogP: 5.34 | #Rotatable Bonds: 8 |
| 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: 11.12 | CX Basic pKa: 4.63 | CX LogP: 4.98 | CX LogD: 4.97 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.30 | Np Likeness Score: -1.81 |
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):