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ID: ALA1313434
Max Phase: Preclinical
Molecular Formula: C11H12N2O3S3
Molecular Weight: 316.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCS/C1=C\C=C1/SC(=S)N(CC(=O)O)C1=O
Standard InChI: InChI=1S/C11H12N2O3S3/c1-12-4-5-18-8(12)3-2-7-10(16)13(6-9(14)15)11(17)19-7/h2-3H,4-6H2,1H3,(H,14,15)/b7-2-,8-3-
Standard InChI Key: AMSAICQWZZDCEM-ZXCOBTLNSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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MCOLN3 protein 319 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Microtubule-associated protein tau 95507 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Thyrotropin-releasing hormone receptor 318 Activities
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Tumor susceptibility gene 101 protein 2874 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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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Rap guanine nucleotide exchange factor 3 15528 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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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Associated Targets(non-human)
Calpain 2 1172 Activities
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Inositol monophosphatase 1 16203 Activities
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M17 leucyl aminopeptidase 931 Activities
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Ion channel NompC 277 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Aberrant vpr protein 14595 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: 316.43 | Molecular Weight (Monoisotopic): 316.0010 | AlogP: 1.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.85 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.11 | CX Basic pKa: 4.87 | CX LogP: -0.10 | CX LogD: -1.75 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.62 | Np Likeness Score: -1.35 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):