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ID: ALA1439672
Max Phase: Preclinical
Molecular Formula: C14H12N2O2S3
Molecular Weight: 336.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(CCSc1ccccn1)c1nc2ccccc2s1
Standard InChI: InChI=1S/C14H12N2O2S3/c17-21(18,10-9-19-13-7-3-4-8-15-13)14-16-11-5-1-2-6-12(11)20-14/h1-8H,9-10H2
Standard InChI Key: CYOASIJWVQLNRN-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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microRNA 21 64692 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Cellular tumor antigen p53 48468 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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Regulator of G-protein signaling 4 13867 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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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Inositol monophosphatase 1 16203 Activities
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Nonstructural protein 1 33327 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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Replicative DNA helicase 4206 Activities
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HSP40, subfamily A, putative 505 Activities
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Protein RecA 2211 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Transcription factor SKN7 365 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: 336.46 | Molecular Weight (Monoisotopic): 336.0061 | AlogP: 3.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.43 | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -2.11 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):