SB656104   Click here for help

GtoPdb Ligand ID: 3237

Synonyms: SB-656104 | SB-656104-A
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 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 74.02
Molecular weight 487.17
XLogP 4.91
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Clc1ccc(cc1)OC1CCN(CC1)CCC1CCCN1S(=O)(=O)c1ccc2c(c1)[nH]cc2
Isomeric SMILES Clc1ccc(cc1)OC1CCN(CC1)CC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)[nH]cc2
InChI InChI=1S/C25H30ClN3O3S/c26-20-4-6-22(7-5-20)32-23-11-16-28(17-12-23)15-10-21-2-1-14-29(21)33(30,31)24-8-3-19-9-13-27-25(19)18-24/h3-9,13,18,21,23,27H,1-2,10-12,14-17H2/t21-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
SB-656104 | SB-656104-A
Database Links Click here for help
Specialist databases
GPCRdb Ligand SB656104
Other databases
CAS Registry No. 446020-51-5 (source: Scifinder)
ChEMBL Ligand CHEMBL95104
GtoPdb PubChem SID 135651014
PubChem CID 10028436
Search Google for chemical match using the InChIKey QEGMGDYIJDZJCI-OAQYLSRUSA-N
Search Google for chemicals with the same backbone QEGMGDYIJDZJCI
UniChem Compound Search for chemical match using the InChIKey QEGMGDYIJDZJCI-OAQYLSRUSA-N
UniChem Connectivity Search for chemical match using the InChIKey QEGMGDYIJDZJCI-OAQYLSRUSA-N