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ID: ALA1588106
Max Phase: Preclinical
Molecular Formula: C20H11N5O3S
Molecular Weight: 401.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C1/C(=C\c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccncc3)=NN12
Standard InChI: InChI=1S/C20H11N5O3S/c21-17-14(9-12-10-28-15-4-2-1-3-13(15)16(12)26)18(27)23-20-25(17)24-19(29-20)11-5-7-22-8-6-11/h1-10,21H/b14-9+,21-17?
Standard InChI Key: XACFMCPSHAGRDW-OVDNTTTISA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Thyroid hormone receptor beta-1 7926 Activities
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Galactokinase 959 Activities
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ATP-dependent DNA helicase Q1 5575 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Microtubule-associated protein tau 95507 Activities
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Insulin-degrading enzyme 806 Activities
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Transitional endoplasmic reticulum ATPase 895 Activities
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Bloom syndrome protein 4248 Activities
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Neuropeptide S receptor 15785 Activities
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|---|
Lysine-specific demethylase 4A 52245 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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Bromodomain adjacent to zinc finger domain protein 2B 56204 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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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Chromobox protein homolog 1 92434 Activities
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|---|
DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 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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DNA polymerase kappa 8653 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ataxin-2 54410 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Transcriptional regulator ERG 5589 Activities
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TAR DNA-binding protein 43 40113 Activities
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Histone-lysine N-methyltransferase NSD2 803 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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Muscleblind-like protein 1 34431 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Kallikrein 7 657 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Zinc aminopeptidase 902 Activities
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Citrate synthase, peroxisomal 26 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 401.41 | Molecular Weight (Monoisotopic): 401.0583 | AlogP: 2.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 111.98 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.61 | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.26 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):