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ID: ALA523200
Max Phase: Preclinical
Molecular Formula: C13H7N3O5S
Molecular Weight: 317.28
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): BI-87E7
Synonyms from Alternative Forms(1):
Canonical SMILES: O=[N+]([O-])c1ccc(Sc2nc3ccccc3o2)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C13H7N3O5S/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H
Standard InChI Key: FHSFUCNKKOYZKD-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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microRNA 21 64692 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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BJ 6930 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 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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Putative hexokinase HKDC1 676 Activities
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X-box-binding protein 1 1001 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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HEK293 82097 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 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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78 kDa glucose-regulated protein 3319 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Fatty acid synthase 3390 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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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Inositol monophosphatase 1 16203 Activities
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Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Large T antigen 1457 Activities
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Heat shock factor protein 1 5445 Activities
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DNA damage-inducible transcript 3 protein 953 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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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Vero 26788 Activities
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HSP90 947 Activities
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Beta Lactamase 819 Activities
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Aberrant vpr protein 14595 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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: 317.28 | Molecular Weight (Monoisotopic): 317.0106 | AlogP: 3.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: -1.77 |
References
| 1. De SK, Chen LH, Stebbins JL, Machleidt T, Riel-Mehan M, Dahl R, Chen V, Yuan H, Barile E, Emdadi A, Murphy R, Pellecchia M.. (2009) Discovery of 2-(5-nitrothiazol-2-ylthio)benzo[d]thiazoles as novel c-Jun N-terminal kinase inhibitors., 17 (7): [PMID:19282190] [10.1016/j.bmc.2009.02.046] |
| 2. PubChem BioAssay data set, |
Source
Source(2):