ruboxistaurin   Click here for help

GtoPdb Ligand ID: 5263

Synonyms: LY-333531
PDB Ligand
Compound class: Synthetic organic
Comment: The structure and activity of ruboxistaurin (as LY333531) is reported in [4]. Ruboxistaurin is selective for the PKC isozymes PKCβI and PKCβII compared to PKCα.
This compound is proposed to have therapeutic potential for treatment of nephropathy and vascular complications associated with diabetes mellitus [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 68.5
Molecular weight 468.22
XLogP 6.09
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN(CC1OCCn2cc(c3c2cccc3)C2=C(c3cn(CC1)c1ccccc31)C(=O)NC2=O)C
Isomeric SMILES CN(C[C@H]1OCCn2cc(c3c2cccc3)C2=C(c3cn(CC1)c1ccccc31)C(=O)NC2=O)C
InChI InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
InChI Key ZCBUQCWBWNUWSU-SFHVURJKSA-N
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
8108 ruboxistaurin
Synonyms Click here for help
LY-333531
Database Links Click here for help
CAS Registry No. 169939-94-0
ChEMBL Ligand CHEMBL91829
DrugCentral Ligand 3533
GtoPdb PubChem SID 178101947
PubChem CID 153999
RCSB PDB Ligand LY4
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SynPHARM 80356 (in complex with Pim-1 proto-oncogene, serine/threonine kinase)
Wikipedia Ruboxistaurin