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ID: ALA162229
Max Phase: Preclinical
Molecular Formula: C17H14O5
Molecular Weight: 298.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1
Standard InChI: InChI=1S/C17H14O5/c1-20-12-7-8-13-14(9-12)22-16(17(21-2)15(13)19)10-3-5-11(18)6-4-10/h3-9,18H,1-2H3
Standard InChI Key: IMMRJZZMQZTLKV-UHFFFAOYSA-N
Associated Targets(Human)
SK-MEL-1 285 Activities
Associated Targets(non-human)
Enterovirus C 520 Activities
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Vero 26788 Activities
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Human rhinovirus sp. 1587 Activities
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Molecule Features
| Natural Product: Yes | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| 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: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.55 | CX Basic pKa: | CX LogP: 2.37 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: 0.70 |
References
| 1. De Meyer N, Haemers A, Mishra L, Pandey HK, Pieters LA, Vanden Berghe DA, Vlietinck AJ.. (1991) 4'-Hydroxy-3-methoxyflavones with potent antipicornavirus activity., 34 (2): [PMID:1847431] [10.1021/jm00106a039] |
| 2. 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] |
| 3. 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
Source(1):