compound 27 [PMID: 18337095]   Click here for help

GtoPdb Ligand ID: 8158

Compound class: Synthetic organic
Comment: Compound 27 is a potent inhibitor of calcium/calmodulin-dependent protein kinase II delta (CAMK2D) reported in [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 92.91
Molecular weight 404.1
XLogP 3.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCc1cn(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cc(Cl)cc2
Isomeric SMILES NCCc1cn(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cc(Cl)cc2
InChI InChI=1S/C22H17ClN4O2/c23-13-5-6-17-15(9-13)16(10-25-17)19-20(22(29)26-21(19)28)27-11-12(7-8-24)14-3-1-2-4-18(14)27/h1-6,9-11,25H,7-8,24H2,(H,26,28,29)
InChI Key UPHCEKNUUNYTFE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[3-(2-aminoethyl)-1H-indol-1-yl]-4-(5-chloro-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
Database Links Click here for help
BindingDB Ligand 50375063
ChEMBL Ligand CHEMBL255607
GtoPdb PubChem SID 249565838
PubChem CID 44453397
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