JNK inhibitor 9l   Click here for help

GtoPdb Ligand ID: 9377

Synonyms: JNK-9L
PDB Ligand
Compound class: Synthetic organic
Comment: JNK-9L is a selective and brain-penetrant c-jun-N-terminal kinase (JNK) inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 92.94
Molecular weight 502.22
XLogP 3.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1cc(cc(c1)c1ccnc(n1)Nc1ccc(cc1)n1cnc(n1)N1CCOCC1)N1CCOCC1
Isomeric SMILES Fc1cc(cc(c1)c1ccnc(n1)Nc1ccc(cc1)n1cnc(n1)N1CCOCC1)N1CCOCC1
InChI InChI=1S/C26H27FN8O2/c27-20-15-19(16-23(17-20)33-7-11-36-12-8-33)24-5-6-28-25(31-24)30-21-1-3-22(4-2-21)35-18-29-26(32-35)34-9-13-37-14-10-34/h1-6,15-18H,7-14H2,(H,28,30,31)
InChI Key AHMHIFXJPSHHPH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
Synonyms Click here for help
JNK-9L
Database Links Click here for help
BindingDB Ligand 50303646
ChEMBL Ligand CHEMBL585951
GtoPdb PubChem SID 328083479
PubChem CID 25222038
RCSB PDB Ligand FMY
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SynPHARM 83982 (in complex with mitogen-activated protein kinase 10)