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ID: ALA441526
Max Phase: Preclinical
Molecular Formula: C17H14O4
Molecular Weight: 282.30
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 7,8-Dimethoxy Flavone
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC
Standard InChI: InChI=1S/C17H14O4/c1-19-14-9-8-12-13(18)10-15(11-6-4-3-5-7-11)21-16(12)17(14)20-2/h3-10H,1-2H3
Standard InChI Key: KJRQQECDVUXBCO-UHFFFAOYSA-N
Associated Targets(Human)
PDK1 Tchem Pyruvate dehydrogenase kinase isoform 1 (2021 Activities)
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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fabZ Fatty acid synthase (82 Activities)
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fabI Enoyl-acyl-carrier protein reductase (415 Activities)
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fabG 3-oxoacyl-acyl-carrier protein reductase (70 Activities)
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Ntrk2 BDNF/NT-3 growth factors receptor (124 Activities)
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Trypanosoma brucei rhodesiense (7991 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: 282.30 | Molecular Weight (Monoisotopic): 282.0892 | AlogP: 3.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: 0.59 |
References
| 1. Tasdemir D, Lack G, Brun R, Rüedi P, Scapozza L, Perozzo R.. (2006) Inhibition of Plasmodium falciparum fatty acid biosynthesis: evaluation of FabG, FabZ, and FabI as drug targets for flavonoids., 49 (11): [PMID:16722653] [10.1021/jm0600545] |
| 2. Liu X, Chan CB, Jang SW, Pradoldej S, Huang J, He K, Phun LH, France S, Xiao G, Jia Y, Luo HR, Ye K.. (2010) A synthetic 7,8-dihydroxyflavone derivative promotes neurogenesis and exhibits potent antidepressant effect., 53 (23): [PMID:21073191] [10.1021/jm101206p] |
| 3. Kang Y, Kim BG, Kim S, Lee Y, Yoon Y.. (2017) Inhibitory potential of flavonoids on PtdIns(3,4,5)P3 binding with the phosphoinositide-dependent kinase 1 pleckstrin homology domain., 27 (3): [PMID:28049590] [10.1016/j.bmcl.2016.12.051] |
| 4. Cockram PE, Smith TK.. (2018) Active Natural Product Scaffolds against Trypanosomatid Parasites: A Review., 81 (9): [PMID:30234295] [10.1021/acs.jnatprod.8b00159] |
Source
Source(1):