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ID: ALA1972037
Max Phase: Preclinical
Molecular Formula: C13H12N4O7S
Molecular Weight: 368.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2O)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C13H12N4O7S/c14-25(23,24)8-2-3-9(10(5-8)17(21)22)16-15-6-7-1-4-11(18)13(20)12(7)19/h1-6,16,18-20H,(H2,14,23,24)/b15-6+
Standard InChI Key: SEGFKUBWJSDYPU-GIDUJCDVSA-N
Associated Targets(Human)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
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VCP Tchem Transitional endoplasmic reticulum ATPase (895 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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G6PD Tchem Glucose-6-phosphate 1-dehydrogenase (778 Activities)
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ARRB1 Tbio Beta-arrestin-1 (18 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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PABPC1 Tbio Polyadenylate-binding protein 1 (2615 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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GMNN Tbio Geminin (128009 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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CASP6 Tchem Caspase-6 (1213 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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G6PD-6PGL Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (1761 Activities)
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Plasmodium falciparum (966862 Activities)
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Dengue virus type 2 NS3 protein (2214 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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tat 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 |
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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: 368.33 | Molecular Weight (Monoisotopic): 368.0427 | AlogP: 0.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 188.38 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.21 | CX Basic pKa: 3.14 | CX LogP: 2.09 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.22 | Np Likeness Score: -1.40 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):