ZK216348   Click here for help

GtoPdb Ligand ID: 8643

Synonyms: ZK 216348 | ZK-216348
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 101.66
Molecular weight 476.16
XLogP 4.26
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C(C(F)(F)F)(CC(c1cccc2c1OCC2)(C)C)O)Nc1ccc2c(c1)c(C)noc2=O
Isomeric SMILES O=C(C(C(F)(F)F)(CC(c1cccc2c1OCC2)(C)C)O)Nc1ccc2c(c1)c(C)noc2=O
InChI InChI=1S/C24H23F3N2O5/c1-13-17-11-15(7-8-16(17)20(30)34-29-13)28-21(31)23(32,24(25,26)27)12-22(2,3)18-6-4-5-14-9-10-33-19(14)18/h4-8,11,32H,9-10,12H2,1-3H3,(H,28,31)
InChI Key VRZVKIJRJRBQJT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide
Synonyms Click here for help
ZK 216348 | ZK-216348
Database Links Click here for help
BindingDB Ligand 50201099
ChEMBL Ligand CHEMBL216272
GtoPdb PubChem SID 252166843
PubChem CID 9805004
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