ID: ALA4471730
Chembl Id: CHEMBL4471730
PubChem CID: 39058563
Max Phase: Preclinical
Molecular Formula: C18H16BrN3O2S
Molecular Weight: 418.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(/C=N/Nc2nccs2)cc(Br)c1OCc1ccccc1
Standard InChI: InChI=1S/C18H16BrN3O2S/c1-23-16-10-14(11-21-22-18-20-7-8-25-18)9-15(19)17(16)24-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,20,22)/b21-11+
Standard InChI Key: UZEMPRKJCKIXTG-SRZZPIQSSA-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: 418.32 | Molecular Weight (Monoisotopic): 417.0147 | AlogP: 4.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.82 | CX Basic pKa: 4.52 | CX LogP: 5.32 | CX LogD: 5.32 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: -1.44 |
| 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(1):
