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
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