ID: ALA4448116
Chembl Id: CHEMBL4448116
PubChem CID: 9582733
Max Phase: Preclinical
Molecular Formula: C12H12BrN3OS
Molecular Weight: 326.22
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(/C=N/Nc2nc(C)cs2)cc1Br
Standard InChI: InChI=1S/C12H12BrN3OS/c1-8-7-18-12(15-8)16-14-6-9-3-4-11(17-2)10(13)5-9/h3-7H,1-2H3,(H,15,16)/b14-6+
Standard InChI Key: SXWWTHZDPHWFLX-MKMNVTDBSA-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: 326.22 | Molecular Weight (Monoisotopic): 324.9884 | AlogP: 3.67 | #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: 12.03 | CX Basic pKa: 4.70 | CX LogP: 3.89 | CX LogD: 3.88 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.69 | Np Likeness Score: -2.10 |
| 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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