ID: ALA4574212
Chembl Id: CHEMBL4574212
PubChem CID: 135685007
Max Phase: Preclinical
Molecular Formula: C11H10BrN3OS
Molecular Weight: 312.19
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1csc(N/N=C/c2cc(Br)ccc2O)n1
Standard InChI: InChI=1S/C11H10BrN3OS/c1-7-6-17-11(14-7)15-13-5-8-4-9(12)2-3-10(8)16/h2-6,16H,1H3,(H,14,15)/b13-5+
Standard InChI Key: MFUNEWKORRMMRX-WLRTZDKTSA-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: 312.19 | Molecular Weight (Monoisotopic): 310.9728 | AlogP: 3.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.33 | CX Basic pKa: 4.08 | CX LogP: 3.74 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.67 | Np Likeness Score: -2.16 |
| 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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