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ID: ALA3134415
Max Phase: Preclinical
Molecular Formula: C45H48O7
Molecular Weight: 700.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1cc(OC(=O)c2c(CCCCC)cc(OCc3ccccc3)cc2OCc2ccccc2)cc(O)c1C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C45H48O7/c1-3-5-10-24-36-27-39(28-40(46)42(36)44(47)51-32-35-22-16-9-17-23-35)52-45(48)43-37(25-11-6-4-2)26-38(49-30-33-18-12-7-13-19-33)29-41(43)50-31-34-20-14-8-15-21-34/h7-9,12-23,26-29,46H,3-6,10-11,24-25,30-32H2,1-2H3
Standard InChI Key: ADMNAZSMZVUALP-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
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Properties
| Molecular Weight: 700.87 | Molecular Weight (Monoisotopic): 700.3400 | AlogP: 10.59 | #Rotatable Bonds: 19 |
| Polar Surface Area: 91.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.29 | CX Basic pKa: | CX LogP: 13.43 | CX LogD: 13.42 |
| Aromatic Rings: 5 | Heavy Atoms: 52 | QED Weighted: 0.05 | Np Likeness Score: 0.16 |
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):