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ID: ALA1570587
Max Phase: Preclinical
Molecular Formula: C20H12Cl2N2O4
Molecular Weight: 415.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(Cl)=C(NC(=O)c2ccccc2)C(=O)C(Cl)=C1NC(=O)c1ccccc1
Standard InChI: InChI=1S/C20H12Cl2N2O4/c21-13-15(23-19(27)11-7-3-1-4-8-11)17(25)14(22)16(18(13)26)24-20(28)12-9-5-2-6-10-12/h1-10H,(H,23,27)(H,24,28)
Standard InChI Key: RCWZGXUWCPFMLD-UHFFFAOYSA-N
Associated Targets(Human)
GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 Activities)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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microRNA 21 (64692 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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ATM Tchem Serine-protein kinase ATM (4198 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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CCR6 Tchem C-C chemokine receptor type 6 (388 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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KAT2A Tchem Histone acetyltransferase GCN5 (14285 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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VDR Tclin Vitamin D receptor (26531 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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ARRB1 Tbio Beta-arrestin-1 (18 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 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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HEK293 (82097 Activities)
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PABPC1 Tbio Polyadenylate-binding protein 1 (2615 Activities)
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RACGAP1 Tbio Rac GTPase-activating protein 1 (2057 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
PYK Pyruvate kinase (6726 Activities)
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CHO (4503 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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ampC Beta-lactamase AmpC (62480 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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lacZ Beta-galactosidase (1278 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Dengue virus type 2 NS3 protein (2214 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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CCT2 T-complex protein 1 subunit beta (5007 Activities)
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Vero (26788 Activities)
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Tb08.30K1.730 Putative uncharacterized protein (6616 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: 415.23 | Molecular Weight (Monoisotopic): 414.0174 | AlogP: 2.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.81 | CX Basic pKa: | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: -0.39 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):