ID: ALA4206419
Chembl Id: CHEMBL4206419
PubChem CID: 628780
Max Phase: Preclinical
Molecular Formula: C17H14O6
Molecular Weight: 314.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(=O)c(O)c(-c3ccc(OC)c(O)c3)oc2c1
Standard InChI: InChI=1S/C17H14O6/c1-21-10-4-5-11-14(8-10)23-17(16(20)15(11)19)9-3-6-13(22-2)12(18)7-9/h3-8,18,20H,1-2H3
Standard InChI Key: LSCPEQZEOMKWEF-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: 314.29 | Molecular Weight (Monoisotopic): 314.0790 | AlogP: 2.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.88 | CX Basic pKa: ┄ | CX LogP: 2.10 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: 0.85 |
| 1. 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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