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ID: ALA3134408
Max Phase: Preclinical
Molecular Formula: C21H26O2
Molecular Weight: 310.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)CC(C)(C)c1ccc(OC(=O)c2ccccc2)cc1
Standard InChI: InChI=1S/C21H26O2/c1-20(2,3)15-21(4,5)17-11-13-18(14-12-17)23-19(22)16-9-7-6-8-10-16/h6-14H,15H2,1-5H3
Standard InChI Key: KZFMZVOXCGBLGO-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: 310.44 | Molecular Weight (Monoisotopic): 310.1933 | AlogP: 5.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.66 | CX LogD: 6.66 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.54 | Np Likeness Score: -0.69 |
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):