SB234551   

GtoPdb Ligand ID: 1000

Synonyms: SB 234551 | SB-234551
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
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
SMILES / InChI / InChIKey
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+
InChI Key MCHCGWZNXSZKJY-OEAKJJBVSA-N
Classification
Compound class Synthetic organic
IUPAC Name
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
SB 234551 | SB-234551
Database Links
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
Search UniChem for chemical match using the InChIKey MCHCGWZNXSZKJY-OEAKJJBVSA-N
Search UniChem for chemicals with the same backbone MCHCGWZNXSZKJY