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ID: ALA1589053
Max Phase: Preclinical
Molecular Formula: C16H15NO2S2
Molecular Weight: 317.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CSc1c(-c2cccs2)[nH]c2ccccc12
Standard InChI: InChI=1S/C16H15NO2S2/c1-2-19-14(18)10-21-16-11-6-3-4-7-12(11)17-15(16)13-8-5-9-20-13/h3-9,17H,2,10H2,1H3
Standard InChI Key: RPMRHXZIJWNMJC-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Microtubule-associated protein tau 95507 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Neuropeptide S receptor 15785 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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Vitamin D receptor 26531 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 Activities
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Mitochondrial import inner membrane translocase subunit TIM23 781 Activities
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Plasmodium falciparum 966862 Activities
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Protein Wnt-3a 429 Activities
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Zinc finger protein GLI1 501 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: 317.44 | Molecular Weight (Monoisotopic): 317.0544 | AlogP: 4.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.68 | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.55 | Np Likeness Score: -1.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):