GW1100   Click here for help

GtoPdb Ligand ID: 1057

Synonyms: GW 1100 | GW-1100
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 120.98
Molecular weight 520.16
XLogP 6.51
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCOc1ncc(cn1)Cc1cn(c2ccc(cc2)C(=O)OCC)c(nc1=O)SCc1ccc(cc1)F
Isomeric SMILES CCOc1ncc(cn1)Cc1cn(c2ccc(cc2)C(=O)OCC)c(nc1=O)SCc1ccc(cc1)F
InChI InChI=1S/C27H25FN4O4S/c1-3-35-25(34)20-7-11-23(12-8-20)32-16-21(13-19-14-29-26(30-15-19)36-4-2)24(33)31-27(32)37-17-18-5-9-22(28)10-6-18/h5-12,14-16H,3-4,13,17H2,1-2H3
InChI Key PTPNCCWOTBBVJR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate
Synonyms Click here for help
GW 1100 | GW-1100
Database Links Click here for help
CAS Registry No. 306974-70-9 (source: Scifinder)
GtoPdb PubChem SID 135650329
PubChem CID 11692123
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