| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3330517
Max Phase: Preclinical
Molecular Formula: C18H16O3
Molecular Weight: 280.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCCc1cc(-c2ccc3cc(O)ccc3c2)ccc1O
Standard InChI: InChI=1S/C18H16O3/c19-8-7-16-10-14(4-6-18(16)21)12-1-2-15-11-17(20)5-3-13(15)9-12/h1-6,9-11,19-21H,7-8H2
Standard InChI Key: IGPVEABGEHCTBZ-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNA topoisomerase II alpha 6317 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
DNA topoisomerase 41 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: 280.32 | Molecular Weight (Monoisotopic): 280.1099 | AlogP: 3.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.59 | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: 0.83 |
References
| 1. Chen W, Shen Y, Li Z, Zhang M, Lu C, Shen Y.. (2014) Design and synthesis of 2-phenylnaphthalenoids as inhibitors of DNA topoisomeraseIIα and antitumor agents., 86 [PMID:25240702] [10.1016/j.ejmech.2014.08.073] |
Source
Source(1):