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ID: ALA583378
Max Phase: Preclinical
Molecular Formula: C15H9FO3
Molecular Weight: 256.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c(-c2ccc(F)cc2)coc2cc(O)ccc12
Standard InChI: InChI=1S/C15H9FO3/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,17H
Standard InChI Key: QSPKURPSCTYUBO-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
Peroxisome proliferator-activated receptor gamma 15191 Activities
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Peroxisome proliferator-activated receptor alpha 9197 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Niemann-Pick C1 protein 18985 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Cellular tumor antigen p53 48468 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Peroxisome proliferator-activated receptor delta 6293 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Luciferase 1637 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Giardia 1682 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
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: 256.23 | Molecular Weight (Monoisotopic): 256.0536 | AlogP: 3.30 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.44 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.48 | CX Basic pKa: | CX LogP: 3.18 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: 0.31 |
References
| 1. Matin A, Gavande N, Kim MS, Yang NX, Salam NK, Hanrahan JR, Roubin RH, Hibbs DE.. (2009) 7-Hydroxy-benzopyran-4-one derivatives: a novel pharmacophore of peroxisome proliferator-activated receptor alpha and -gamma (PPARalpha and gamma) dual agonists., 52 (21): [PMID:19807106] [10.1021/jm900964r] |
| 2. PubChem BioAssay data set, |
| 3. Matin A, Doddareddy MR, Gavande N, Nammi S, Groundwater PW, Roubin RH, Hibbs DE.. (2013) The discovery of novel isoflavone pan peroxisome proliferator-activated receptor agonists., 21 (3): [PMID:23265844] [10.1016/j.bmc.2012.11.040] |
| 4. Gao Q, Hanh J, Váradi L, Cairns R, Sjöström H, Liao VW, Wood P, Balaban S, Ong JA, Lin HY, Lai F, Hoy AJ, Grewal T, Groundwater PW, Hibbs DE.. (2015) Identification of dual PPARα/γ agonists and their effects on lipid metabolism., 23 (24): [PMID:26616289] [10.1016/j.bmc.2015.11.013] |
Source
Source(2):