compound 11 [PMID: 12812482]   Click here for help

GtoPdb Ligand ID: 665

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 9
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 128.35
Molecular weight 585.1
XLogP 4.32
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES O=C(CC1C(=O)Nc2c(N1S(=O)(=O)c1ccc(c(c1)Cl)Cl)cccc2)NCCc1ccc(cc1)C1=NCCN1
Isomeric SMILES O=C(C[C@@H]1C(=O)Nc2c(N1S(=O)(=O)c1ccc(c(c1)Cl)Cl)cccc2)NCCc1ccc(cc1)C1=NCCN1
InChI InChI=1S/C27H25Cl2N5O4S/c28-20-10-9-19(15-21(20)29)39(37,38)34-23-4-2-1-3-22(23)33-27(36)24(34)16-25(35)30-12-11-17-5-7-18(8-6-17)26-31-13-14-32-26/h1-10,15,24H,11-14,16H2,(H,30,35)(H,31,32)(H,33,36)/t24-/m1/s1
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
B1 receptor Hs Antagonist Antagonist 10.5 pKi - 1
pKi 10.5 [1]
B1 receptor Rn Antagonist Antagonist 7.2 pKi - 1
pKi 7.2 [1]