compound 1o [PMID: 24210504]   

GtoPdb Ligand ID: 8143

Compound class: Synthetic organic
Comment: Compound 1o was designed and tested in a study to identify selective inhibitors of G protein-coupled receptor kinases, GRK2 and GRK5 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 98.03
Molecular weight 429.23
XLogP 3.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Nc1ncc(cc1c1nc2c(o1)cc(cc2)N1CCCC1)c1cnn(c1)C1CCNCC1
Isomeric SMILES Nc1ncc(cc1c1nc2c(o1)cc(cc2)N1CCCC1)c1cnn(c1)C1CCNCC1
InChI InChI=1S/C24H27N7O/c25-23-20(24-29-21-4-3-19(12-22(21)32-24)30-9-1-2-10-30)11-16(13-27-23)17-14-28-31(15-17)18-5-7-26-8-6-18/h3-4,11-15,18,26H,1-2,5-10H2,(H2,25,27)
InChI Key MWVKLRSIDOXBSE-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-(1-piperidin-4-ylpyrazol-4-yl)-3-(6-pyrrolidin-1-yl-1,3-benzoxazol-2-yl)pyridin-2-amine
Database Links
BindingDB Ligand 50444090
ChEMBL Ligand CHEMBL3093151
GtoPdb PubChem SID 249565823
PubChem CID 44256277
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