compound 30 [PMID: 22902653]   

GtoPdb Ligand ID: 8118

Compound class: Synthetic organic
Comment: Compound 30 was designed as an inhibitor of the LIM domain kinases LIMK1 and LIMK2 [2]
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 143.05
Molecular weight 503.21
XLogP 2.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNC(=O)Nc1ncc(s1)c1nc(nc(c1)c1c(C)cc(cc1C)OC(CC)CC)c1nccnc1
Isomeric SMILES CNC(=O)Nc1ncc(s1)c1nc(nc(c1)c1c(C)cc(cc1C)OC(CC)CC)c1nccnc1
InChI InChI=1S/C26H29N7O2S/c1-6-17(7-2)35-18-10-15(3)23(16(4)11-18)20-12-19(22-14-30-26(36-22)33-25(34)27-5)31-24(32-20)21-13-28-8-9-29-21/h8-14,17H,6-7H2,1-5H3,(H2,27,30,33,34)
InChI Key RYXLLTGGHCFCFK-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea
Comments
Compound 30 was designed as an inhibitor of the LIM domain kinases LIMK1 and LIMK2 [2]
Database Links
ChEMBL Ligand CHEMBL2070613
GtoPdb PubChem SID 249565798
PubChem CID 58688690
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