GW9578   Click here for help

GtoPdb Ligand ID: 2673

Synonyms: GW 9578 | GW-9578
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 5
Hydrogen bond donors 2
Rotatable bonds 15
Topological polar surface area 94.94
Molecular weight 492.23
XLogP 6.66
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCCCCCN(C(=O)Nc1ccc(cc1F)F)CCc1ccc(cc1)SC(C(=O)O)(C)C
Isomeric SMILES CCCCCCCN(C(=O)Nc1ccc(cc1F)F)CCc1ccc(cc1)SC(C(=O)O)(C)C
InChI InChI=1S/C26H34F2N2O3S/c1-4-5-6-7-8-16-30(25(33)29-23-14-11-20(27)18-22(23)28)17-15-19-9-12-21(13-10-19)34-26(2,3)24(31)32/h9-14,18H,4-8,15-17H2,1-3H3,(H,29,33)(H,31,32)
InChI Key KYQNYMXQHLMADB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid
Synonyms Click here for help
GW 9578 | GW-9578
Database Links Click here for help
BindingDB Ligand 28799
CAS Registry No. 247923-29-1 (source: Scifinder)
ChEMBL Ligand CHEMBL278590
GtoPdb PubChem SID 135650342
PubChem CID 9870304
Search Google for chemical match using the InChIKey KYQNYMXQHLMADB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KYQNYMXQHLMADB
Search UniChem for chemical match using the InChIKey KYQNYMXQHLMADB-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone KYQNYMXQHLMADB