compound 14 [PMID: 19831390]   Click here for help

GtoPdb Ligand ID: 8151

Compound class: Synthetic organic
Comment: Compound 14 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 7
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 96.23
Molecular weight 452.11
XLogP 4.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CNC(=Nc1cccc(c1)Br)N1CCN(CC1C)c1ncnc2c1c(C)c[nH]2
Isomeric SMILES N#CNC(=Nc1cccc(c1)Br)N1CCN(C[C@@H]1C)c1ncnc2c1c(C)c[nH]2
InChI InChI=1S/C20H21BrN8/c1-13-9-23-18-17(13)19(26-12-25-18)28-6-7-29(14(2)10-28)20(24-11-22)27-16-5-3-4-15(21)8-16/h3-5,8-9,12,14H,6-7,10H2,1-2H3,(H,24,27)(H,23,25,26)/t14-/m0/s1
InChI Key KSECQYDNQYAZMQ-AWEZNQCLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E,2S)-N-(3-bromophenyl)-N'-cyano-2-methyl-4-{5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine-1-carboximidamide
Database Links Click here for help
CAS Registry No. 1116571-01-7
ChEMBL Ligand CHEMBL570126
GtoPdb PubChem SID 249565831
PubChem CID 44477445
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