compound 2 [PMID: 21627121]   Click here for help

GtoPdb Ligand ID: 8149

Compound class: Synthetic organic
Comment: Compound 2 is an analogue tested in a medicinal chemistry study to identify novel, irreversible inhibitors of NIMA-related kinase 2 (Nek2), a centrosome-associated serine/threonine kinase with a role in kinesin-5-driven bipolar spindle assembly [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 61.96
Molecular weight 286.05
XLogP 2.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES ClCC(=O)c1ccc2c(c1)C(=Cc1ccc[nH]1)C(=O)N2
Isomeric SMILES ClCC(=O)c1ccc2c(c1)/C(=C/c1ccc[nH]1)/C(=O)N2
InChI InChI=1S/C15H11ClN2O2/c16-8-14(19)9-3-4-13-11(6-9)12(15(20)18-13)7-10-2-1-5-17-10/h1-7,17H,8H2,(H,18,20)/b12-7-
InChI Key SEPHEVMRHYRRLS-GHXNOFRVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
Database Links Click here for help
BindingDB Ligand 50418829
ChEMBL Ligand CHEMBL1802381
GtoPdb PubChem SID 249565829
PubChem CID 16662746
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