ID: ALA4529777
Chembl Id: CHEMBL4529777
PubChem CID: 5710479
Max Phase: Preclinical
Molecular Formula: C13H15N3OS
Molecular Weight: 261.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(/C=N/Nc2nc(C)c(C)s2)cc1
Standard InChI: InChI=1S/C13H15N3OS/c1-9-10(2)18-13(15-9)16-14-8-11-4-6-12(17-3)7-5-11/h4-8H,1-3H3,(H,15,16)/b14-8+
Standard InChI Key: XTOXUXVZZDMFQW-RIYZIHGNSA-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: 261.35 | Molecular Weight (Monoisotopic): 261.0936 | AlogP: 3.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.73 | CX Basic pKa: 5.47 | CX LogP: 3.76 | CX LogD: 3.73 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.68 | Np Likeness Score: -2.02 |
| 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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