ID: ALA350702
Chembl Id: CHEMBL350702
PubChem CID: 6539492
Max Phase: Preclinical
Molecular Formula: C17H11ClN2O4
Molecular Weight: 342.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C17H11ClN2O4/c18-12-7-2-1-6-11(12)13-14(16(22)20-15(13)21)19-10-5-3-4-9(8-10)17(23)24/h1-8H,(H,23,24)(H2,19,20,21,22)
Standard InChI Key: JETNNLCMZCYIJE-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 342.74 | Molecular Weight (Monoisotopic): 342.0407 | AlogP: 2.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.75 | CX Basic pKa: ┄ | CX LogP: 2.21 | CX LogD: -0.39 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -0.46 |
| 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] |
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