enzastaurin   Click here for help

GtoPdb Ligand ID: 5693

Synonyms: LY-317615 | LY317615
Compound class: Synthetic organic
Comment: Enzastaurin is a selective inhibitor of protein kinase Cβ [2-3]. Note that reported affinity values may have been generated using the hydrochloride salt (PubChem CID 176166).
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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 5
Topological polar surface area 72.16
Molecular weight 515.23
XLogP 4.73
No. Lipinski's rules broken 0
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Canonical SMILES O=C1NC(=O)C(=C1c1cn(c2c1cccc2)C1CCN(CC1)Cc1ccccn1)c1cn(c2c1cccc2)C
Isomeric SMILES O=C1NC(=O)C(=C1c1cn(c2c1cccc2)C1CCN(CC1)Cc1ccccn1)c1cn(c2c1cccc2)C
InChI InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8426 enzastaurin
Synonyms Click here for help
LY-317615 | LY317615
Database Links Click here for help
CAS Registry No. 170364-57-5
ChEMBL Ligand CHEMBL300138
GtoPdb PubChem SID 178102320
PubChem CID 176167
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Enzastaurin (links to external site)
Cat. No. 5994