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ID: ALA1302170
Max Phase: Preclinical
Molecular Formula: C23H17ClN4O2S
Molecular Weight: 448.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C23H17ClN4O2S/c24-17-10-12-18(13-11-17)31(29,30)27-22-14-21-23(26-20-9-5-4-8-19(20)25-21)28(22)15-16-6-2-1-3-7-16/h1-14,27H,15H2
Standard InChI Key: QRNHZTGFJGPYFW-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Prelamin-A/C 36751 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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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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Transitional endoplasmic reticulum ATPase 895 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAP kinase ERK2 25055 Activities
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Serine-protein kinase ATM 4198 Activities
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Bloom syndrome protein 4248 Activities
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DNA polymerase beta 23632 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Plectin 458 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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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 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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Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 230 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 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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Sphingomyelin phosphodiesterase 13561 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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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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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Rap guanine nucleotide exchange factor 4 11476 Activities
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Tyrosyl-DNA phosphodiesterase 2 864 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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E3 ubiquitin-protein ligase UHRF1 160 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Beta-lactamase AmpC 62480 Activities
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Heat shock factor protein 1 5445 Activities
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Plasmodium falciparum 966862 Activities
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Replicative DNA helicase 4206 Activities
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Protein RecA 2211 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Methionyl-tRNA synthetase, putative 498 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: 448.94 | Molecular Weight (Monoisotopic): 448.0761 | AlogP: 5.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.02 | CX Basic pKa: 2.00 | CX LogP: 5.28 | CX LogD: 4.85 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -1.34 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):