compound 25c [PMID: 36649216]   Click here for help

GtoPdb Ligand ID: 12334

Compound class: Synthetic organic
Comment: This compound is a selective inhibitor of mitogen-activated protein kinase 10 (MAPK10, JNK3) [1]. It can cross the blood-brain barrier. MAPK10 (c-Jun N-terminal kinase 3, JNK3) activity has been linked to the development of neurodegenerative diseases like Parkinson's disease (PD). A selective inhibitor would be predicted to mitigate JNK3-mediated pathology, and offer potential as a PD therapeutic. Compound 25c was designed to test this hypothesis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 81.33
Molecular weight 541.08
XLogP 6.39
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(c(c1)Cl)C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)CNc1n[nH]c2c1c(Cl)ccc2
Isomeric SMILES Clc1c2c(n[nH]c2ccc1)NCc1ccc(C(=O)N2CCN(CC2)C(=O)c2c(cc(cc2)Cl)Cl)cc1
InChI InChI=1S/C26H22Cl3N5O2/c27-18-8-9-19(21(29)14-18)26(36)34-12-10-33(11-13-34)25(35)17-6-4-16(5-7-17)15-30-24-23-20(28)2-1-3-22(23)31-32-24/h1-9,14H,10-13,15H2,(H2,30,31,32)
InChI Key YXBAJAWZPVUBDW-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel