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ID: ALA269550
Max Phase: Preclinical
Molecular Formula: C14H15NO4
Molecular Weight: 261.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1
Standard InChI: InChI=1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,16H,2,8-9H2,1H3
Standard InChI Key: IGYRPDIWSYGHMY-UHFFFAOYSA-N
Associated Targets(Human)
Aldose reductase 1404 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Cytochrome P450 2C19 29246 Activities
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Microtubule-associated protein tau 95507 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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MAP kinase ERK2 25055 Activities
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Cellular tumor antigen p53 48468 Activities
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Serine-protein kinase ATM 4198 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C9 32119 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Cytochrome P450 1A2 26471 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase kappa 8653 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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78 kDa glucose-regulated protein 3319 Activities
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Alpha-galactosidase A 5444 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Histone deacetylase 6 20808 Activities
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Associated Targets(non-human)
Aldose reductase 4007 Activities
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Aldehyde reductase 25 Activities
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Rattus norvegicus 775804 Activities
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Aldehyde reductase 126 Activities
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Beta-lactamase AmpC 62480 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: 261.28 | Molecular Weight (Monoisotopic): 261.1001 | AlogP: 1.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.65 | CX Basic pKa: | CX LogP: 1.17 | CX LogD: 1.17 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -0.60 |
References
| 1. Mylari BL, Beyer TA, Siegel TW.. (1991) A highly specific aldose reductase inhibitor, ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate, and its congeners., 34 (3): [PMID:1900532] [10.1021/jm00107a020] |
| 2. Ishii A, Kotani T, Nagaki Y, Shibayama Y, Toyomaki Y, Okukado N, Ienaga K, Okamoto K.. (1996) Highly selective aldose reductase inhibitors. 1. 3-(Arylalkyl)-2,4,5-trioxoimidazolidine-1-acetic acids., 39 (9): [PMID:8627616] [10.1021/jm9508393] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148] |
Source
Source(3):