ID: ALA4441684
Chembl Id: CHEMBL4441684
PubChem CID: 5710373
Max Phase: Preclinical
Molecular Formula: C16H12BrN3S
Molecular Weight: 358.26
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Brc1ccccc1/C=N/Nc1nc(-c2ccccc2)cs1
Standard InChI: InChI=1S/C16H12BrN3S/c17-14-9-5-4-8-13(14)10-18-20-16-19-15(11-21-16)12-6-2-1-3-7-12/h1-11H,(H,19,20)/b18-10+
Standard InChI Key: YXJBGPKCNKZENH-VCHYOVAHSA-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: 358.26 | Molecular Weight (Monoisotopic): 356.9935 | AlogP: 5.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.40 | CX Basic pKa: 4.78 | CX LogP: 5.95 | CX LogD: 5.94 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: -2.03 |
| 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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