SB234551   Click here for help

GtoPdb Ligand ID: 1000

Synonyms: SB 234551 | SB-234551
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 2
Rotatable bonds 14
Topological polar surface area 138.57
Molecular weight 614.23
XLogP 5.97
No. Lipinski's rules broken 2
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Canonical SMILES CCCCn1ncc(c1c1ccc(cc1OCc1ccccc1C(=O)O)OC)C=C(C(=O)O)Cc1cc2OCOc2cc1OC
Isomeric SMILES CCCCn1ncc(c1c1ccc(cc1OCc1ccccc1C(=O)O)OC)/C=C(/C(=O)O)\Cc1cc2OCOc2cc1OC
InChI InChI=1S/C34H34N2O9/c1-4-5-12-36-32(27-11-10-25(41-2)16-29(27)43-19-21-8-6-7-9-26(21)34(39)40)24(18-35-36)14-23(33(37)38)13-22-15-30-31(45-20-44-30)17-28(22)42-3/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H,37,38)(H,39,40)/b23-14+
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[[2-[2-butyl-4-[(E)-3-hydroxy-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-oxoprop-1-enyl]pyrazol-3-yl]-5-methoxyphenoxy]methyl]benzoic acid
Synonyms Click here for help
SB 234551 | SB-234551
Database Links Click here for help
Specialist databases
GPCRdb Ligand SB234551
Other databases
ChEMBL Ligand CHEMBL1628624
GtoPdb PubChem SID 135650996
PubChem CID 5311425
Search Google for chemical match using the InChIKey MCHCGWZNXSZKJY-OEAKJJBVSA-N
Search Google for chemicals with the same backbone MCHCGWZNXSZKJY
UniChem Compound Search for chemical match using the InChIKey MCHCGWZNXSZKJY-OEAKJJBVSA-N
UniChem Connectivity Search for chemical match using the InChIKey MCHCGWZNXSZKJY-OEAKJJBVSA-N