compound 35 [PMID: 23916259]   Click here for help

GtoPdb Ligand ID: 8842

Compound class: Synthetic organic
Comment: Compound 35 is reported as an inhibitor of mitogen-activated protein kinase 8 (JNK1; MAPK8) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 91.55
Molecular weight 441.22
XLogP 4.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1CCC(CC1)Nc1nc2ccc(cc2n2c1ncc2)C(=O)NC1(CC1)c1ccccc1
Isomeric SMILES OC1CCC(CC1)Nc1nc2ccc(cc2n2c1ncc2)C(=O)NC1(CC1)c1ccccc1
InChI InChI=1S/C26H27N5O2/c32-20-9-7-19(8-10-20)28-23-24-27-14-15-31(24)22-16-17(6-11-21(22)29-23)25(33)30-26(12-13-26)18-4-2-1-3-5-18/h1-6,11,14-16,19-20,32H,7-10,12-13H2,(H,28,29)(H,30,33)
InChI Key YOOLXKXFWTXRHM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(4-hydroxycyclohexyl)amino]-N-(1-phenylcyclopropyl)imidazo[1,2-a]quinoxaline-8-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL2420572
GtoPdb PubChem SID 252827499
PubChem CID 72164440
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