[3H]CGS23131   

GtoPdb Ligand ID: 3415

Synonyms: [3H]CGS 23131 | [3H]-CGS23131 | LY223982
   
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 110.13
Molecular weight 502.2
XLogP 6.44
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1)C=CCCCCOc1ccc(cc1CCC(=O)O)C(=O)c1cccc(c1)C(=O)O
Isomeric SMILES COc1ccc(cc1)/C=C/CCCCOc1ccc(cc1CCC(=O)O)C(=O)c1cccc(c1)C(=O)O
InChI InChI=1S/C30H30O7/c1-36-26-14-10-21(11-15-26)7-4-2-3-5-18-37-27-16-12-24(19-22(27)13-17-28(31)32)29(33)23-8-6-9-25(20-23)30(34)35/h4,6-12,14-16,19-20H,2-3,5,13,17-18H2,1H3,(H,31,32)(H,34,35)/b7-4+
InChI Key SYZSSLLFRVDRHL-QPJJXVBHSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-{[3-(2-carboxyethyl)-4-{[(5E)-6-(4-methoxyphenyl)hex-5-en-1-yl]oxy}phenyl]carbonyl}benzoic acid
Synonyms
[3H]CGS 23131 | [3H]-CGS23131 | LY223982
Database Links
ChEMBL Ligand CHEMBL49302
GtoPdb PubChem SID 178100421
PubChem CID 6444688
Search Google for chemical match using the InChIKey SYZSSLLFRVDRHL-QPJJXVBHSA-N
Search Google for chemicals with the same backbone SYZSSLLFRVDRHL
Search UniChem for chemical match using the InChIKey SYZSSLLFRVDRHL-QPJJXVBHSA-N
Search UniChem for chemicals with the same backbone SYZSSLLFRVDRHL