| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3427565
Max Phase: Preclinical
Molecular Formula: C18H14O6
Molecular Weight: 326.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(-c2ccc(-c3ccc(O)c(O)c3)c(O)c2O)cc1O
Standard InChI: InChI=1S/C18H14O6/c19-13-5-1-9(7-15(13)21)11-3-4-12(18(24)17(11)23)10-2-6-14(20)16(22)8-10/h1-8,19-24H
Standard InChI Key: GTGUDMVWQJVGNX-UHFFFAOYSA-N
Associated Targets(Human)
TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)
MDA-MB-435 (38290 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Topoisomerase I (119 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 326.30 | Molecular Weight (Monoisotopic): 326.0790 | AlogP: 3.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 121.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.56 | CX Basic pKa: | CX LogP: 3.45 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.40 | Np Likeness Score: 0.63 |
References
| 1. Qiu J, Zhao B, Zhong W, Shen Y, Lin H.. (2015) Synthesis, biological evaluation and modeling studies of terphenyl topoisomerase IIα inhibitors as anticancer agents., 94 [PMID:25800514] [10.1016/j.ejmech.2015.03.010] |
Source
Source(1):