atopaxar   Click here for help

GtoPdb Ligand ID: 4048

Synonyms: E 5555 | E5555 | ER 172594-00
Compound class: Synthetic organic
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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 10
Topological polar surface area 84.32
Molecular weight 527.28
XLogP 5.85
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCOc1c(OCC)cc2c(c1F)C(=N)N(C2)CC(=O)c1cc(N2CCOCC2)c(c(c1)C(C)(C)C)OC
Isomeric SMILES CCOc1c(OCC)cc2c(c1F)C(=N)N(C2)CC(=O)c1cc(N2CCOCC2)c(c(c1)C(C)(C)C)OC
InChI InChI=1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3
InChI Key QWKAUGRRIXBIPO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
International Nonproprietary Names Click here for help
INN number INN
9375 atopaxar
Synonyms Click here for help
E 5555 | E5555 | ER 172594-00
Database Links Click here for help
CAS Registry No. 751475-53-3 (source: Scifinder)
ChEMBL Ligand CHEMBL2103856
GtoPdb PubChem SID 178100872
PubChem CID 10459564
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