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ID: ALA1432707
Max Phase: Preclinical
Molecular Formula: C16H16N2O5
Molecular Weight: 316.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc(C)nc2c1C(=O)C(=O)C=C2N1CCOCC1
Standard InChI: InChI=1S/C16H16N2O5/c1-9-7-10(16(21)22-2)13-14(17-9)11(8-12(19)15(13)20)18-3-5-23-6-4-18/h7-8H,3-6H2,1-2H3
Standard InChI Key: FKVLEVTZACLFAJ-UHFFFAOYSA-N
Associated Targets(Human)
HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)
GALK1 Tbio Galactokinase (959 Activities)
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GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 Activities)
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KMT2A Tchem 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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PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 (239 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
microRNA 21 (64692 Activities)
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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NR2E3 Tchem Photoreceptor-specific nuclear receptor (502 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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HKDC1 Tbio Putative hexokinase HKDC1 (676 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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ATG4B Tchem Cysteine protease ATG4B (985 Activities)
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APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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PLA2G1B Tchem Phospholipase A2 group 1B (720 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (803 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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TDP2 Tchem Tyrosyl-DNA phosphodiesterase 2 (864 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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PLCG1 Tchem Phospholipase C-gamma-1 (184 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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PLCB3 Tbio Phospholipase C-beta-3 (157 Activities)
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PDIA6 Tchem Protein disulfide-isomerase A6 (26 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
CHO (4503 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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ALDOA Fructose-bisphosphate aldolase A (247 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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ISPE 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic (23 Activities)
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dnaB Replicative DNA helicase (4206 Activities)
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recA Protein RecA (2211 Activities)
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INS1 (2867 Activities)
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Dyrk1a Dual specificity tyrosine-phosphorylation-regulated kinase 1A (1629 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Phosphoglycerate kinase, glycosomal (2184 Activities)
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PGKC Phosphoglycerate kinase (480 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: 316.31 | Molecular Weight (Monoisotopic): 316.1059 | AlogP: 0.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.80 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.03 | CX LogP: 0.72 | CX LogD: 0.72 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -0.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):