JNK-IN-8   Click here for help

GtoPdb Ligand ID: 8058

Compound class: Synthetic organic
Comment: JNK-IN-8 is an inhibitor of the mitogen-activated protein kinases, JNK1, 2 and 3 [1]. It was tested in preclinical studies.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 112.14
Molecular weight 507.24
XLogP 3.03
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(CC=CC(=O)Nc1cccc(c1)C(=O)Nc1ccc(c(c1)C)Nc1nccc(n1)c1cccnc1)C
Isomeric SMILES CN(C/C=C/C(=O)Nc1cccc(c1)C(=O)Nc1ccc(c(c1)C)Nc1nccc(n1)c1cccnc1)C
InChI InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
InChI Key GJFCSAPFHAXMSF-UXBLZVDNSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
Database Links Click here for help
CAS Registry No. 1410880-22-6
ChEMBL Ligand CHEMBL2216824
GtoPdb PubChem SID 249565738
PubChem CID 57340686
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