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ID: ALA156218
Max Phase: Preclinical
Molecular Formula: C18H14N2O5
Molecular Weight: 338.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=C(Nc3cccc(C(=O)O)c3)C(=O)NC2=O)cc1
Standard InChI: InChI=1S/C18H14N2O5/c1-25-13-7-5-10(6-8-13)14-15(17(22)20-16(14)21)19-12-4-2-3-11(9-12)18(23)24/h2-9H,1H3,(H,23,24)(H2,19,20,21,22)
Standard InChI Key: PFDTUGRHCXXOIZ-UHFFFAOYSA-N
Associated Targets(Human)
GSK3A Tclin Glycogen synthase kinase-3 alpha (3764 Activities)
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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NEK1 Tchem Serine/threonine-protein kinase Nek1 (1886 Activities)
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NEK2 Tchem Serine/threonine-protein kinase NEK2 (3514 Activities)
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NEK3 Tchem Serine/threonine-protein kinase Nek3 (902 Activities)
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NEK4 Tchem Serine/threonine-protein kinase Nek4 (980 Activities)
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NEK5 Tchem Serine/threonine-protein kinase Nek5 (349 Activities)
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NEK6 Tchem Serine/threonine-protein kinase NEK6 (1986 Activities)
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NEK7 Tchem Serine/threonine-protein kinase NEK7 (1804 Activities)
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NEK9 Tchem Serine/threonine-protein kinase NEK9 (1479 Activities)
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NEK10 Tchem Serine/threonine-protein kinase Nek10 (176 Activities)
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NEK11 Tchem Serine/threonine-protein kinase Nek11 (645 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: 338.32 | Molecular Weight (Monoisotopic): 338.0903 | AlogP: 1.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.73 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.75 | CX Basic pKa: | CX LogP: 1.45 | CX LogD: -1.16 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -0.26 |
References
| 1. Smith DG, Buffet M, Fenwick AE, Haigh D, Ife RJ, Saunders M, Slingsby BP, Stacey R, Ward RW.. (2001) 3-Anilino-4-arylmaleimides: potent and selective inhibitors of glycogen synthase kinase-3 (GSK-3)., 11 (5): [PMID:11266159] [10.1016/s0960-894x(00)00721-6] |
| 2. Taha MO, Bustanji Y, Al-Ghussein MA, Mohammad M, Zalloum H, Al-Masri IM, Atallah N.. (2008) Pharmacophore modeling, quantitative structure-activity relationship analysis, and in silico screening reveal potent glycogen synthase kinase-3beta inhibitory activities for cimetidine, hydroxychloroquine, and gemifloxacin., 51 (7): [PMID:18324764] [10.1021/jm7009765] |
| 3. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
| 4. Wells CI, Kapadia NR, Couñago RM, Drewry DH.. (2018) In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases., 9 (1): [PMID:30108900] [10.1039/C7MD00510E] |
Source
Source(2):