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ID: ALA3192541
Max Phase: Preclinical
Molecular Formula: C16H18N4O5S2
Molecular Weight: 410.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccc(O)c(O)c2O)c1
Standard InChI: InChI=1S/C16H18N4O5S2/c1-20(2)27(24,25)12-5-3-4-11(8-12)18-16(26)19-17-9-10-6-7-13(21)15(23)14(10)22/h3-9,21-23H,1-2H3,(H2,18,19,26)/b17-9+
Standard InChI Key: RWYUEZZUMCZNTB-RQZCQDPDSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Microtubule-associated protein tau 95507 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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Lysosomal alpha-glucosidase 35701 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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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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Importin subunit beta-1/Snurportin-1 25097 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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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Ataxin-2 54410 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Bifunctional protein glmU 125 Activities
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Zinc finger protein mex-5 1676 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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6-phospho-1-fructokinase 7870 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Putative uncharacterized protein 6616 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 |
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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: 410.48 | Molecular Weight (Monoisotopic): 410.0719 | AlogP: 1.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 134.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.54 | CX Basic pKa: 1.06 | CX LogP: 2.05 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.22 | Np Likeness Score: -1.86 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):