PSB-0788   Click here for help

GtoPdb Ligand ID: 6561

Synonyms: PSB 0788 | PSB0788
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 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 132.54
Molecular weight 542.15
XLogP 4.71
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CCCn1c(=O)[nH]c2c(c1=O)[nH]c(n2)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1ccc(cc1)Cl
Isomeric SMILES CCCn1c(=O)[nH]c2c(c1=O)[nH]c(n2)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1ccc(cc1)Cl
InChI InChI=1S/C25H27ClN6O4S/c1-2-11-32-24(33)21-23(29-25(32)34)28-22(27-21)18-5-9-20(10-6-18)37(35,36)31-14-12-30(13-15-31)16-17-3-7-19(26)8-4-17/h3-10H,2,11-16H2,1H3,(H,27,28)(H,29,34)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
PSB 0788 | PSB0788
Database Links Click here for help
Specialist databases
GPCRdb Ligand PSB-0788
Other databases
ChEMBL Ligand CHEMBL482436
GtoPdb PubChem SID 178103175
PubChem CID 44186581
Search Google for chemical match using the InChIKey JQZJACVYMPKVDS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JQZJACVYMPKVDS
UniChem Compound Search for chemical match using the InChIKey JQZJACVYMPKVDS-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey JQZJACVYMPKVDS-UHFFFAOYSA-N

Product suppliers

View disclaimer

PSB 0788 (links to external site)
Cat. No. 3199