ID: ALA3608776
Chembl Id: CHEMBL3608776
PubChem CID: 122187117
Max Phase: Preclinical
Molecular Formula: C17H14O5
Molecular Weight: 298.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(-c2oc3ccccc3c(=O)c2OC)ccc1O
Standard InChI: InChI=1S/C17H14O5/c1-20-14-9-10(7-8-12(14)18)16-17(21-2)15(19)11-5-3-4-6-13(11)22-16/h3-9,18H,1-2H3
Standard InChI Key: GPYRDWYQBQPQRL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 298.29 | Molecular Weight (Monoisotopic): 298.0841 | AlogP: 3.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.03 | CX Basic pKa: ┄ | CX LogP: 2.37 | CX LogD: 2.36 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: 0.79 |
| 1. Venkateswararao E, Son MJ, Sharma N, Manickam M, Boggu P, Kim YH, Woo SH, Jung SH.. (2015) Exploration of Pharmacophore in Chrysosplenol C as Activator in Ventricular Myocyte Contraction., 6 (7): [PMID:26191362] [10.1021/acsmedchemlett.5b00043] |
| 2. Estévez-Sarmiento F, Said M, Brouard I, León F, García C, Quintana J, Estévez F.. (2017) 3'-Hydroxy-3,4'-dimethoxyflavone blocks tubulin polymerization and is a potent apoptotic inducer in human SK-MEL-1 melanoma cells., 25 (21): [PMID:29032930] [10.1016/j.bmc.2017.09.043] |
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