| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3134417
Max Phase: Preclinical
Molecular Formula: C35H28O7
Molecular Weight: 560.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OCc1ccccc1)c1ccc(OC(=O)c2ccc(OCc3ccccc3)cc2OCc2ccccc2)cc1O
Standard InChI: InChI=1S/C35H28O7/c36-32-20-29(17-18-30(32)34(37)41-24-27-14-8-3-9-15-27)42-35(38)31-19-16-28(39-22-25-10-4-1-5-11-25)21-33(31)40-23-26-12-6-2-7-13-26/h1-21,36H,22-24H2
Standard InChI Key: HVNIYCBWPKERFP-UHFFFAOYSA-N
Associated Targets(Human)
DNA topoisomerase II alpha 6317 Activities
Associated Targets(non-human)
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 |
|---|
DNA topoisomerase 69 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 560.60 | Molecular Weight (Monoisotopic): 560.1835 | AlogP: 7.13 | #Rotatable Bonds: 11 |
| 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: 9.17 | CX Basic pKa: | CX LogP: 8.84 | CX LogD: 8.84 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.14 | Np Likeness Score: -0.26 |
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):