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ID: ALA1586425
Max Phase: Preclinical
Molecular Formula: C10H8ClN3O3S2
Molecular Weight: 317.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C10H8ClN3O3S2/c1-12-9(15)8-10(18-14-13-8)19(16,17)7-4-2-6(11)3-5-7/h2-5H,1H3,(H,12,15)
Standard InChI Key: ZYGDLTRTPNBGLN-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Type-1 angiotensin II receptor 5176 Activities
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Niemann-Pick C1 protein 18985 Activities
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Neuropeptide S receptor 15785 Activities
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X-box-binding protein 1 1001 Activities
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Histone acetyltransferase GCN5 14285 Activities
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G-protein coupled receptor 55 1594 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 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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Regulator of G-protein signaling 4 13867 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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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Breast cancer type 1 susceptibility protein 15908 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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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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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 Activities
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6-phospho-1-fructokinase 7870 Activities
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Mitochondrial import inner membrane translocase subunit TIM10 1435 Activities
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DNA damage-inducible transcript 3 protein 953 Activities
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Mitochondrial import inner membrane translocase subunit TIM23 781 Activities
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Replicative DNA helicase 4206 Activities
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Plasmodium falciparum 966862 Activities
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Protein RecA 2211 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Beta-galactosidase 1278 Activities
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Beta Lactamase 819 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: 317.78 | Molecular Weight (Monoisotopic): 316.9696 | AlogP: 1.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.33 | CX Basic pKa: | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.92 | Np Likeness Score: -1.94 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):