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ID: ALA1574146
Max Phase: Preclinical
Molecular Formula: C15H11ClN2O2
Molecular Weight: 286.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cccc2c1C(=O)N(Cc1cccc(Cl)c1)C2=O
Standard InChI: InChI=1S/C15H11ClN2O2/c16-10-4-1-3-9(7-10)8-18-14(19)11-5-2-6-12(17)13(11)15(18)20/h1-7H,8,17H2
Standard InChI Key: MBAXYDNQLXXKNL-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 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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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GMNN Tbio Geminin (128009 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 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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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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Associated Targets(non-human)
rev Protein Rev (94 Activities)
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FTL Ferritin light chain (43324 Activities)
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gld-1 Female germline-specific tumor suppressor gld-1 (77 Activities)
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Plasmodium falciparum (966862 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: 286.72 | Molecular Weight (Monoisotopic): 286.0509 | AlogP: 2.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.50 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.39 |
References
| 1. PubChem BioAssay data set, |
| 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source
Source(2):