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ID: ALA1361821
Max Phase: Preclinical
Molecular Formula: C12H13NO5
Molecular Weight: 251.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)COc1ccccc1/C=C\[N+](=O)[O-]
Standard InChI: InChI=1S/C12H13NO5/c1-2-17-12(14)9-18-11-6-4-3-5-10(11)7-8-13(15)16/h3-8H,2,9H2,1H3/b8-7-
Standard InChI Key: AKHFFHDDAUYJKO-FPLPWBNLSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
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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Sphingosine 1-phosphate receptor Edg-6 1041 Activities
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BJ 6930 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Niemann-Pick C1 protein 18985 Activities
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Sphingosine 1-phosphate receptor Edg-1 5806 Activities
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MAP kinase ERK2 25055 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Neuropeptide S receptor 15785 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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X-box-binding protein 1 1001 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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Integrin alpha-4 295 Activities
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Vitamin D receptor 26531 Activities
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Toll-like receptor 9 943 Activities
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HepG2 196354 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Luteinizing hormone/Choriogonadotropin receptor 373 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Heat shock factor protein 1 5445 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 Activities
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6-phospho-1-fructokinase 7870 Activities
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DNA damage-inducible transcript 3 protein 953 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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CHO 4503 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Beta Lactamase 819 Activities
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Aberrant vpr protein 14595 Activities
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Putative uncharacterized protein 6616 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: 251.24 | Molecular Weight (Monoisotopic): 251.0794 | AlogP: 1.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.44 | Np Likeness Score: -0.85 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):