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ID: ALA3134418
Max Phase: Preclinical
Molecular Formula: C19H20O7
Molecular Weight: 360.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1cc(OC(=O)c2ccc(O)cc2O)cc(O)c1C(=O)O
Standard InChI: InChI=1S/C19H20O7/c1-2-3-4-5-11-8-13(10-16(22)17(11)18(23)24)26-19(25)14-7-6-12(20)9-15(14)21/h6-10,20-22H,2-5H2,1H3,(H,23,24)
Standard InChI Key: TXPYGGOFOZOYOX-UHFFFAOYSA-N
Associated Targets(Human)
DNA topoisomerase II alpha 6317 Activities
Associated Targets(non-human)
DNA topoisomerase 69 Activities
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Escherichia coli 133304 Activities
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Bacillus subtilis 32866 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: 360.36 | Molecular Weight (Monoisotopic): 360.1209 | AlogP: 3.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 124.29 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.80 | CX Basic pKa: | CX LogP: 5.97 | CX LogD: 2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.34 | Np Likeness Score: 0.77 |
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):