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ID: ALA1429158
Max Phase: Preclinical
Molecular Formula: C9H7NO2S2
Molecular Weight: 225.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(/C=C2/SC(=O)NC2=S)o1
Standard InChI: InChI=1S/C9H7NO2S2/c1-5-2-3-6(12-5)4-7-8(13)10-9(11)14-7/h2-4H,1H3,(H,10,11,13)/b7-4+
Standard InChI Key: RFQYZZVWLNKDCK-QPJJXVBHSA-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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 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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Neuropeptide S receptor 15785 Activities
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Relaxin receptor 1 6345 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Alkaline phosphatase placental-like 1197 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Intestinal alkaline phosphatase 724 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Alkaline phosphatase, tissue-nonspecific isozyme 1551 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Troponin, cardiac muscle 276 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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Keap1/Nrf2 1722 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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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Kelch-like ECH-associated protein 1 1736 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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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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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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Inositol monophosphatase 1 16203 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Large T antigen 1457 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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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 |
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Properties
| Molecular Weight: 225.29 | Molecular Weight (Monoisotopic): 224.9918 | AlogP: 2.71 | #Rotatable Bonds: 1 |
| Polar Surface Area: 42.24 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.86 | CX Basic pKa: | CX LogP: 2.00 | CX LogD: 0.15 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.59 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):