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ID: ALA3134407
Max Phase: Preclinical
Molecular Formula: C24H29BrN2O3
Molecular Weight: 473.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1
Standard InChI: InChI=1S/C24H29BrN2O3/c1-2-3-4-5-6-7-8-12-23(28)27-26-18-19-13-15-22(16-14-19)30-24(29)20-10-9-11-21(25)17-20/h9-11,13-18H,2-8,12H2,1H3,(H,27,28)/b26-18+
Standard InChI Key: MAWOUXUVCBPNNV-NLRVBDNBSA-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: 473.41 | Molecular Weight (Monoisotopic): 472.1362 | AlogP: 6.26 | #Rotatable Bonds: 12 |
| Polar Surface Area: 67.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.86 | CX Basic pKa: 1.73 | CX LogP: 7.35 | CX LogD: 7.35 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.13 | 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):