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ID: ALA1510664
Max Phase: Preclinical
Molecular Formula: C15H10Cl2N8
Molecular Weight: 373.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: ClC(Cl)(c1nnnn1-c1ccccc1)c1nnnn1-c1ccccc1
Standard InChI: InChI=1S/C15H10Cl2N8/c16-15(17,13-18-20-22-24(13)11-7-3-1-4-8-11)14-19-21-23-25(14)12-9-5-2-6-10-12/h1-10H
Standard InChI Key: LHPSJUQKLJEKHT-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
microRNA 21 64692 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 925 Activities
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Mannose-6-phosphate isomerase 940 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 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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Histone acetyltransferase GCN5 14285 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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Vitamin D receptor 26531 Activities
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Glucose-6-phosphate 1-dehydrogenase 778 Activities
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Chromobox protein homolog 1 92434 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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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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Werner syndrome ATP-dependent helicase 8824 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 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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Serine/threonine-protein kinase PLK1 28605 Activities
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Bloom syndrome protein 4248 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 Activities
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6-phospho-1-fructokinase 7870 Activities
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Citrate synthase, peroxisomal 26 Activities
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Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 1761 Activities
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Beta-galactosidase 1278 Activities
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60S ribosomal protein L19-A 106 Activities
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Large T antigen 1457 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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Beta Lactamase 819 Activities
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Putative uncharacterized protein 6616 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: 373.21 | Molecular Weight (Monoisotopic): 372.0405 | AlogP: 2.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -1.15 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):