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METHOXYVONE
ID: ALA1591080
Max Phase: Preclinical
Molecular Formula: C17H14O3
Molecular Weight: 266.30
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Methoxyvone
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc(C)c2c(=O)cc(-c3ccccc3)oc2c1
Standard InChI: InChI=1S/C17H14O3/c1-11-8-13(19-2)9-16-17(11)14(18)10-15(20-16)12-6-4-3-5-7-12/h3-10H,1-2H3
Standard InChI Key: JETSDIPTVSZMLI-UHFFFAOYSA-N
Associated Targets(Human)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)
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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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: 266.30 | Molecular Weight (Monoisotopic): 266.0943 | AlogP: 3.78 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: 0.46 |
References
| 1. PubChem BioAssay data set, |
| 2. Brickelmaier M, Lugovskoy A, Kartikeyan R, Reviriego-Mendoza MM, Allaire N, Simon K, Frisque RJ, Gorelik L.. (2009) Identification and characterization of mefloquine efficacy against JC virus in vitro., 53 (5): [PMID:19258267] [10.1128/aac.01614-08] |
| 3. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP.. (2013) Structure-based identification of OATP1B1/3 inhibitors., 83 (6): [PMID:23571415] [10.1124/mol.112.084152] |
Source
Source(2):