| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4557148
Max Phase: Preclinical
Molecular Formula: C16H11BrN4O2S
Molecular Weight: 403.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3ccccc3Br)n2)c1
Standard InChI: InChI=1S/C16H11BrN4O2S/c17-14-7-2-1-4-12(14)9-18-20-16-19-15(10-24-16)11-5-3-6-13(8-11)21(22)23/h1-10H,(H,19,20)/b18-9+
Standard InChI Key: FBTXXRSDGHVSAN-GIJQJNRQSA-N
Associated Targets(non-human)
Leucine--tRNA ligase 91 Activities
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 403.26 | Molecular Weight (Monoisotopic): 401.9786 | AlogP: 4.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.38 | CX Basic pKa: 4.33 | CX LogP: 5.89 | CX LogD: 5.88 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.37 | Np Likeness Score: -2.31 |
References
| 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
Source(1):