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ID: ALA3189325
Max Phase: Preclinical
Molecular Formula: C12H9ClN4O3
Molecular Weight: 292.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc(Cl)cc(/C=N\Nc2ccccn2)c1O
Standard InChI: InChI=1S/C12H9ClN4O3/c13-9-5-8(12(18)10(6-9)17(19)20)7-15-16-11-3-1-2-4-14-11/h1-7,18H,(H,14,16)/b15-7-
Standard InChI Key: QKWBKFITWDRUPK-CHHVJCJISA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Survival motor neuron protein 34246 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Niemann-Pick C1 protein 18985 Activities
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Microphthalmia-associated transcription factor 3197 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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HEK293 82097 Activities
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Nucleotide-binding oligomerization domain-containing protein 2 1613 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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A-375 9258 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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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 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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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 Activities
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Streptokinase A 5805 Activities
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Beta-galactosidase 1278 Activities
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60S ribosomal protein L19-A 106 Activities
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Plasmodium falciparum 966862 Activities
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INS1 2867 Activities
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T-complex protein 1 subunit beta 5007 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: 292.68 | Molecular Weight (Monoisotopic): 292.0363 | AlogP: 2.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.65 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.01 | CX Basic pKa: 4.54 | CX LogP: 3.25 | CX LogD: 2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: -2.13 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):