entospletinib   Click here for help

GtoPdb Ligand ID: 7889

Synonyms: GS-9973
PDB Ligand
Compound class: Synthetic organic
Comment: Entospletinib is a highly selective and orally available Syk inhibitor. Its discovery (research code GS-9973) is described in [1] where it is compound 68.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 83.37
Molecular weight 411.18
XLogP 4.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O1CCN(CC1)c1ccc(cc1)Nc1nc(cn2c1ncc2)c1ccc2c(c1)[nH]nc2
Isomeric SMILES O1CCN(CC1)c1ccc(cc1)Nc1nc(cn2c1ncc2)c1ccc2c(c1)[nH]nc2
InChI InChI=1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)
InChI Key XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
International Nonproprietary Names Click here for help
INN number INN
9874 entospletinib
Synonyms Click here for help
GS-9973
Database Links Click here for help
CAS Registry No. 1229208-44-9
ChEMBL Ligand CHEMBL3265032
GtoPdb PubChem SID 249565580
PubChem CID 59473233
RCSB PDB Ligand CG9
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SynPHARM 80764 (in complex with spleen associated tyrosine kinase)