| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3134421
Max Phase: Preclinical
Molecular Formula: C23H30O5
Molecular Weight: 386.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1cc(O)cc(OC(=O)c2c(O)cc(O)cc2CCCCC)c1
Standard InChI: InChI=1S/C23H30O5/c1-3-5-7-9-16-11-18(24)14-20(12-16)28-23(27)22-17(10-8-6-4-2)13-19(25)15-21(22)26/h11-15,24-26H,3-10H2,1-2H3
Standard InChI Key: GNDMUMLFZVSUBI-UHFFFAOYSA-N
Associated Targets(Human)
DNA topoisomerase II alpha 6317 Activities
Associated Targets(non-human)
DNA topoisomerase 69 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bacillus subtilis 32866 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 386.49 | Molecular Weight (Monoisotopic): 386.2093 | AlogP: 5.49 | #Rotatable Bonds: 10 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.51 | CX Basic pKa: | CX LogP: 7.96 | CX LogD: 7.92 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.29 | Np Likeness Score: 0.87 |
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):