ID: ALA4451927
Chembl Id: CHEMBL4451927
PubChem CID: 5348431
Max Phase: Preclinical
Molecular Formula: C11H10BrN3S
Molecular Weight: 296.19
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1csc(N/N=C/c2ccccc2Br)n1
Standard InChI: InChI=1S/C11H10BrN3S/c1-8-7-16-11(14-8)15-13-6-9-4-2-3-5-10(9)12/h2-7H,1H3,(H,14,15)/b13-6+
Standard InChI Key: MZSWGPMYUNPSMP-AWNIVKPZSA-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: 296.19 | Molecular Weight (Monoisotopic): 294.9779 | AlogP: 3.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.59 | CX Basic pKa: 4.45 | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.69 | Np Likeness Score: -2.56 |
| 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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