L-796449   Click here for help

GtoPdb Ligand ID: 2689

Synonyms: L 796449 | L-796,449 | L796449
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 84.97
Molecular weight 494.13
XLogP 7.99
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCc1c(OCCCSc2ccc(cc2Cl)CC(=O)O)ccc2c1occ2c1ccccc1
Isomeric SMILES CCCc1c(OCCCSc2ccc(cc2Cl)CC(=O)O)ccc2c1occ2c1ccccc1
InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
InChI Key KAPDPGZDHUCILF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[3-chloro-4-[3-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetic acid
Synonyms Click here for help
L 796449 | L-796,449 | L796449
Database Links Click here for help
BindingDB Ligand 50085040
CAS Registry No. 194608-80-5 (source: Scifinder)
ChEMBL Ligand CHEMBL278994
GtoPdb PubChem SID 135650497
PubChem CID 9891946
Search Google for chemical match using the InChIKey KAPDPGZDHUCILF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KAPDPGZDHUCILF
Search UniChem for chemical match using the InChIKey KAPDPGZDHUCILF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone KAPDPGZDHUCILF