sotrastaurin   

GtoPdb Ligand ID: 7946

Synonyms: AEB-071 | AEB071
Compound class: Synthetic organic
Comment: The discovery of sotrastaurin is described in [1]. The compound is a a potent and selective pan-PKC inhibitor.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 94.22
Molecular weight 438.18
XLogP 2.96
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN1CCN(CC1)c1nc2ccccc2c(n1)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2
Isomeric SMILES CN1CCN(CC1)c1nc2ccccc2c(n1)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2
InChI InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
InChI Key OAVGBZOFDPFGPJ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
International Nonproprietary Names
INN number INN
8893 sotrastaurin
Synonyms
AEB-071 | AEB071
Database Links
CAS Registry No. 425637-18-9
ChEMBL Ligand CHEMBL565612
GtoPdb PubChem SID 249565629
PubChem CID 10296883
RCSB PDB Ligand LW4
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SynPHARM 80860 (in complex with protein kinase C alpha)