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ID: ALA1577064
Max Phase: Preclinical
Molecular Formula: C12H10N2O4
Molecular Weight: 246.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(N2C(=O)C=CC2=O)c([N+](=O)[O-])cc1C
Standard InChI: InChI=1S/C12H10N2O4/c1-7-5-9(10(14(17)18)6-8(7)2)13-11(15)3-4-12(13)16/h3-6H,1-2H3
Standard InChI Key: YVCAYKROBQIQLW-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
microRNA 21 64692 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Microtubule-associated protein tau 95507 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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C-C chemokine receptor type 6 388 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone acetyltransferase GCN5 14285 Activities
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NACHT, LRR and PYD domains-containing protein 1 41 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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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Flap endonuclease 1 12055 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Heat shock protein HSP 90-alpha 4115 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 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)
Pyruvate kinase 6726 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Nonstructural protein 1 33327 Activities
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Saccharomyces cerevisiae 19171 Activities
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Beta-galactosidase 1278 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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HSP90 947 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 |
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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: 246.22 | Molecular Weight (Monoisotopic): 246.0641 | AlogP: 1.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.52 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.45 | Np Likeness Score: -0.86 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):