compound 22m [PMID: 19831390]   Click here for help

GtoPdb Ligand ID: 8153

Compound class: Synthetic organic
Comment: Compound 22m is one of the analogues designed in the search for novel, biologically active LIM domain kinase 2 (LIMK2) inhibitors [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 4
Rotatable bonds 8
Topological polar surface area 145.56
Molecular weight 461.23
XLogP 2.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCNC(=O)c1cccc(c1)N=C(N1CCN(CC1C)c1ncnc2c1c(C)c[nH]2)NC#N
Isomeric SMILES OCCNC(=O)c1cccc(c1)N=C(N1CCN(C[C@@H]1C)c1ncnc2c1c(C)c[nH]2)NC#N
InChI InChI=1S/C23H27N9O2/c1-15-11-26-20-19(15)21(29-14-28-20)31-7-8-32(16(2)12-31)23(27-13-24)30-18-5-3-4-17(10-18)22(34)25-6-9-33/h3-5,10-11,14,16,33H,6-9,12H2,1-2H3,(H,25,34)(H,27,30)(H,26,28,29)/t16-/m0/s1
InChI Key BCNLLDVODACBHT-INIZCTEOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-(2-hydroxyethyl)benzamide
Database Links Click here for help
ChEMBL Ligand CHEMBL571057
GtoPdb PubChem SID 249565833
PubChem CID 44543082
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