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ID: ALA1987928
Max Phase: Preclinical
Molecular Formula: C10H8N2O4S2
Molecular Weight: 284.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CSC(=S)N1/N=C/c1ccc(O)c(O)c1O
Standard InChI: InChI=1S/C10H8N2O4S2/c13-6-2-1-5(8(15)9(6)16)3-11-12-7(14)4-18-10(12)17/h1-3,13,15-16H,4H2/b11-3+
Standard InChI Key: ATNOETPPUJCYBV-QDEBKDIKSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Histone-lysine N-methyltransferase MLL 17327 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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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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Bloom syndrome protein 4248 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Eyes absent homolog 2 5884 Activities
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Alkaline phosphatase placental-like 1197 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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Alkaline phosphatase, tissue-nonspecific isozyme 1551 Activities
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Intestinal alkaline phosphatase 724 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 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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Geminin 128009 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Transcriptional regulator ERG 5589 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 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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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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Thioredoxin glutathione reductase 28579 Activities
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Zinc finger protein mex-5 1676 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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Beta-lactamase AmpC 62480 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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Intestinal alkaline phosphatase 419 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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Phosphoglycerate kinase, glycosomal 2184 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: 284.32 | Molecular Weight (Monoisotopic): 283.9925 | AlogP: 1.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 93.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.53 | CX Basic pKa: | CX LogP: 1.84 | CX LogD: 1.81 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.43 | Np Likeness Score: -0.68 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):