PD164333   Click here for help

GtoPdb Ligand ID: 3519

Synonyms: PD 164333 | PD-164333
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 3
Rotatable bonds 18
Topological polar surface area 159.08
Molecular weight 823.15
XLogP 6.46
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)C(=O)C(=C(c1ccc2c(c1)OCO2)C(=O)O)Cc1cc(OCCCC(=O)NCCc2ccc(c(c2)I)O)c(c(c1)OC)OC
Isomeric SMILES COc1ccc(cc1)C(=O)/C(=C(/c1ccc2c(c1)OCO2)\C(=O)O)/Cc1cc(OCCCC(=O)NCCc2ccc(c(c2)I)O)c(c(c1)OC)OC
InChI InChI=1S/C39H38INO11/c1-47-27-10-7-25(8-11-27)37(44)28(36(39(45)46)26-9-13-31-32(21-26)52-22-51-31)17-24-19-33(48-2)38(49-3)34(20-24)50-16-4-5-35(43)41-15-14-23-6-12-30(42)29(40)18-23/h6-13,18-21,42H,4-5,14-17,22H2,1-3H3,(H,41,43)(H,45,46)/b36-28-
InChI Key LKWYYULZSFFLFK-DKJXEYTPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(Z)-2-(1,3-benzodioxol-5-yl)-3-[[3-[4-[2-(4-hydroxy-3-iodophenyl)ethylamino]-4-oxobutoxy]-4,5-dimethoxyphenyl]methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
Synonyms Click here for help
PD 164333 | PD-164333
Database Links Click here for help
ChEMBL Ligand CHEMBL2068816
GtoPdb PubChem SID 53801049
PubChem CID 10605470
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UniChem Connectivity Search for chemical match using the InChIKey LKWYYULZSFFLFK-DKJXEYTPSA-N