ID: ALA4212328
Chembl Id: CHEMBL4212328
Cas Number: 93876-56-3
PubChem CID: 629956
Max Phase: Preclinical
Molecular Formula: C18H16O6
Molecular Weight: 328.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(=O)c(OC)c(-c3ccc(OC)c(O)c3)oc2c1
Standard InChI: InChI=1S/C18H16O6/c1-21-11-5-6-12-15(9-11)24-17(18(23-3)16(12)20)10-4-7-14(22-2)13(19)8-10/h4-9,19H,1-3H3
Standard InChI Key: FDUFENASKFWNKM-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: 328.32 | Molecular Weight (Monoisotopic): 328.0947 | AlogP: 3.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.48 | CX Basic pKa: ┄ | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: 0.75 |
| 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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