ID: ALA4483579
Chembl Id: CHEMBL4483579
PubChem CID: 135893831
Max Phase: Preclinical
Molecular Formula: C17H13N5O6S
Molecular Weight: 415.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc([N+](=O)[O-])c1O
Standard InChI: InChI=1S/C17H13N5O6S/c1-28-15-7-10(6-14(16(15)23)22(26)27)8-18-20-17-19-13(9-29-17)11-2-4-12(5-3-11)21(24)25/h2-9,23H,1H3,(H,19,20)/b18-8+
Standard InChI Key: GUBLCNOQNYJEJS-QGMBQPNBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 415.39 | Molecular Weight (Monoisotopic): 415.0587 | AlogP: 3.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 153.02 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.16 | CX Basic pKa: 4.30 | CX LogP: 4.60 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.34 | Np Likeness Score: -1.69 |
| 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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