ID: ALA4214273
Chembl Id: CHEMBL4214273
PubChem CID: 145971312
Max Phase: Preclinical
Molecular Formula: C16H12O5
Molecular Weight: 284.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(=O)c(O)c(-c3ccccc3O)oc2c1
Standard InChI: InChI=1S/C16H12O5/c1-20-9-6-7-11-13(8-9)21-16(15(19)14(11)18)10-4-2-3-5-12(10)17/h2-8,17,19H,1H3
Standard InChI Key: ZMGKUWRCRITKDR-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: 284.27 | Molecular Weight (Monoisotopic): 284.0685 | AlogP: 2.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.01 | CX Basic pKa: ┄ | CX LogP: 2.26 | CX LogD: 2.17 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: 0.77 |
| 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] |
Source(1):
