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ID: ALA1575531
Max Phase: Preclinical
Molecular Formula: C14H10N4O4
Molecular Weight: 298.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1-n1ncc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21
Standard InChI: InChI=1S/C14H10N4O4/c1-9-4-2-3-5-12(9)16-13-6-10(17(19)20)7-14(18(21)22)11(13)8-15-16/h2-8H,1H3
Standard InChI Key: IDJAKSPDYNCANX-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Microphthalmia-associated transcription factor 3197 Activities
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Beta-glucocerebrosidase 14647 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 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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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C9 32119 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 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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TAR DNA-binding protein 43 40113 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Protein RecA 2211 Activities
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Replicative DNA helicase 4206 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Aberrant vpr protein 14595 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: 298.26 | Molecular Weight (Monoisotopic): 298.0702 | AlogP: 3.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: -1.76 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):