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
SMILES / InChI / InChIKey
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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)
InChI Key AXRCEOKUDYDWLF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(1-methyl-1H-indol-3-yl)-4-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-indol-3-yl}-2,5-dihydro-1H-pyrrole-2,5-dione
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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Tocris
Enzastaurin
Cat. No. 5994