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ID: ALA1342598
Max Phase: Preclinical
Molecular Formula: C18H16O4
Molecular Weight: 296.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc2c(c1)OCCCO2)c1ccccc1O
Standard InChI: InChI=1S/C18H16O4/c19-15-5-2-1-4-14(15)16(20)8-6-13-7-9-17-18(12-13)22-11-3-10-21-17/h1-2,4-9,12,19H,3,10-11H2/b8-6+
Standard InChI Key: CZBXCNIZJYDXHG-SOFGYWHQSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Niemann-Pick C1 protein 18985 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Beta-2 adrenergic receptor 11824 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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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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78 kDa glucose-regulated protein 3319 Activities
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Geminin 128009 Activities
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Hepatocyte nuclear factor 4-alpha 301 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Perilipin-1 234 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 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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Ferritin light chain 43324 Activities
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Mitochondrial import inner membrane translocase subunit TIM10 1435 Activities
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Mitochondrial import inner membrane translocase subunit TIM23 781 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 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 |
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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: 296.32 | Molecular Weight (Monoisotopic): 296.1049 | AlogP: 3.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.19 | CX Basic pKa: | CX LogP: 3.81 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: 0.08 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):