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ID: ALA3194037
Max Phase: Preclinical
Molecular Formula: C12H14ClN3O2S
Molecular Weight: 299.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(Cl)cc1
Standard InChI: InChI=1S/C12H14ClN3O2S/c1-12(2,3)19(17,18)11(8-14)16-15-10-6-4-9(13)5-7-10/h4-7,15H,1-3H3/b16-11+
Standard InChI Key: VLCPUAZUQXIQNA-LFIBNONCSA-N
Associated Targets(Human)
MCOLN3 protein 319 Activities
Huntingtin 19182 Activities
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microRNA 21 64692 Activities
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Survival motor neuron protein 34246 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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MAP kinase ERK2 25055 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 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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High-affinity choline transporter 1462 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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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Fibroblast growth factor 22 464 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Ferritin light chain 43324 Activities
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Ion channel NompC 277 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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T-complex protein 1 subunit beta 5007 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: 299.78 | Molecular Weight (Monoisotopic): 299.0495 | AlogP: 2.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.32 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -0.05 | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 1.83 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.52 | Np Likeness Score: -1.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):