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ID: ALA3190218
Max Phase: Preclinical
Molecular Formula: C9H9Cl2N7O2
Molecular Weight: 281.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Nn1cnnc1N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C9H8ClN7O2.ClH/c10-7-2-1-6(3-8(7)17(18)19)4-12-14-9-15-13-5-16(9)11;/h1-5H,11H2,(H,14,15);1H/b12-4+;
Standard InChI Key: WZTQXPNLXCKPCD-AQCBZIOHSA-N
Associated Targets(Human)
Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Serine-protein kinase ATM 4198 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Vitamin D receptor 26531 Activities
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DNA polymerase iota 116820 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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Geminin 128009 Activities
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Sentrin-specific protease 8 1687 Activities
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Glucagon-like peptide 1 receptor 111429 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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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Tyrosyl-DNA phosphodiesterase 2 864 Activities
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Muscleblind-like protein 1 34431 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Heat shock factor protein 1 5445 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Fructose-bisphosphate aldolase A 247 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 Activities
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Replicative DNA helicase 4206 Activities
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Protein RecA 2211 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: 281.66 | Molecular Weight (Monoisotopic): 281.0428 | AlogP: 1.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 124.26 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.09 | CX Basic pKa: 4.32 | CX LogP: 0.98 | CX LogD: 0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.37 | Np Likeness Score: -2.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):