ID: ALA4521204
Chembl Id: CHEMBL4521204
PubChem CID: 5710343
Max Phase: Preclinical
Molecular Formula: C10H8N4O2S
Molecular Weight: 248.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccccc1/C=N/Nc1nccs1
Standard InChI: InChI=1S/C10H8N4O2S/c15-14(16)9-4-2-1-3-8(9)7-12-13-10-11-5-6-17-10/h1-7H,(H,11,13)/b12-7+
Standard InChI Key: ZQBDDCZJHGZECJ-KPKJPENVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 248.27 | Molecular Weight (Monoisotopic): 248.0368 | AlogP: 2.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.49 | CX Basic pKa: 3.48 | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.51 | Np Likeness Score: -2.54 |
| 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] |
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