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ID: ALA3134404
Max Phase: Preclinical
Molecular Formula: C27H34O7
Molecular Weight: 470.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(CCCCC)c2c(c1)OC(C)(C)OC2=O
Standard InChI: InChI=1S/C27H34O7/c1-5-7-9-11-17-13-19(28)15-21(29)23(17)25(30)32-20-14-18(12-10-8-6-2)24-22(16-20)33-27(3,4)34-26(24)31/h13-16,28-29H,5-12H2,1-4H3
Standard InChI Key: KKAMSMYWKJCMTP-UHFFFAOYSA-N
Associated Targets(Human)
DNA topoisomerase II alpha 6317 Activities
Associated Targets(non-human)
Escherichia coli 133304 Activities
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DNA topoisomerase 69 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: 470.56 | Molecular Weight (Monoisotopic): 470.2305 | AlogP: 6.07 | #Rotatable Bonds: 10 |
| Polar Surface Area: 102.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.63 | CX Basic pKa: | CX LogP: 8.32 | CX LogD: 8.30 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: 1.04 |
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):