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ID: ALA257359
Max Phase: Preclinical
Molecular Formula: C15H15NO4S2
Molecular Weight: 337.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
Standard InChI: InChI=1S/C15H15NO4S2/c1-9(2)12(14(18)19)16-13(17)11(22-15(16)21)7-3-5-10-6-4-8-20-10/h3-9,12H,1-2H3,(H,18,19)/b5-3+,11-7-
Standard InChI Key: VXDQDIVHBFUZKI-PGACXJNKSA-N
Associated Targets(Human)
Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 Activities
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ATP-dependent DNA helicase Q1 5575 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lysine-specific demethylase 4D-like 40243 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Microtubule-associated protein tau 95507 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Thyroid hormone receptor beta-1 7926 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aldehyde dehydrogenase 1A1 77053 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Arachidonate 12-lipoxygenase 3262 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lethal(3)malignant brain tumor-like protein 1 14536 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Bloom syndrome protein 4248 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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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|---|
Enteropeptidase 772 Activities
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|---|
Troponin, cardiac muscle 276 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Apoptotic protease-activating factor 1 1188 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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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Regulator of G-protein signaling 4 13867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Flap endonuclease 1 12055 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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DNA polymerase kappa 8653 Activities
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Kelch-like ECH-associated protein 1 1736 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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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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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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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Ephrin type-A receptor 4 273 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Likely tRNA 2'-phosphotransferase 19 Activities
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Cruzipain 33337 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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Beta-lactamase AmpC 62480 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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Guanyl-specific ribonuclease T1 24 Activities
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6-phospho-1-fructokinase 7870 Activities
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ORF 73 309 Activities
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|---|
Eukaryotic translation initiation factor 4E 654 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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phosphoglycerate kinase, glycosomal 2184 Activities
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|---|
Phosphoglycerate kinase 480 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 |
|---|
Properties
| Molecular Weight: 337.42 | Molecular Weight (Monoisotopic): 337.0442 | AlogP: 3.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.75 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.14 | CX Basic pKa: | CX LogP: 3.49 | CX LogD: 0.41 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: -1.21 |
References
| 1. Xie Y, Liu Y, Gong G, Rinderspacher A, Deng SX, Smith DH, Toebben U, Tzilianos E, Branden L, Vidović D, Chung C, Schürer S, Tautz L, Landry DW.. (2008) Discovery of a novel submicromolar inhibitor of the lymphoid specific tyrosine phosphatase., 18 (9): [PMID:18434147] [10.1016/j.bmcl.2008.03.079] |
| 2. PubChem BioAssay data set, |
Source
Source(2):