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ID: ALA3134405
Max Phase: Preclinical
Molecular Formula: C13H8ClN3O5
Molecular Weight: 321.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1Cl
Standard InChI: InChI=1S/C13H8ClN3O5/c14-12-7-10(17(21)22)4-5-11(12)13(18)15-8-2-1-3-9(6-8)16(19)20/h1-7H,(H,15,18)
Standard InChI Key: JJQYADUMZGPKJC-UHFFFAOYSA-N
Associated Targets(Human)
DNA topoisomerase II alpha 6317 Activities
Associated Targets(non-human)
Escherichia coli 133304 Activities
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Bacillus subtilis 32866 Activities
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DNA topoisomerase 69 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 321.68 | Molecular Weight (Monoisotopic): 321.0152 | AlogP: 3.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.50 | CX Basic pKa: | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -1.92 |
References
| 1. Lin H, Annamalai T, Bansod P, Tse-Dinh YC, Sun D.. (2013) Synthesis and antibacterial evaluation of anziaic acid and analogues as topoisomerase I inhibitors., 4 (12): [PMID:24363888] [10.1039/c3md00238a] |
Source
Source(1):