PD 176252   Click here for help

GtoPdb Ligand ID: 626

Synonyms: PD-176252
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 6
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 151.28
Molecular weight 584.27
XLogP 4.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1ccc(nc1)C1(CCCCC1)CNC(=O)C(Cc1c[nH]c2c1cccc2)(NC(=O)Nc1ccc(cc1)[N+](=O)[O-])C
Isomeric SMILES COc1ccc(nc1)C1(CCCCC1)CNC(=O)[C@](Cc1c[nH]c2c1cccc2)(NC(=O)Nc1ccc(cc1)[N+](=O)[O-])C
InChI InChI=1S/C32H36N6O5/c1-31(18-22-19-33-27-9-5-4-8-26(22)27,37-30(40)36-23-10-12-24(13-11-23)38(41)42)29(39)35-21-32(16-6-3-7-17-32)28-15-14-25(43-2)20-34-28/h4-5,8-15,19-20,33H,3,6-7,16-18,21H2,1-2H3,(H,35,39)(H2,36,37,40)/t31-/m0/s1
InChI Key NNFUWNLENRUDHR-HKBQPEDESA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
BB2 receptor Hs Antagonist Antagonist 9.0 pKi - 1
pKi 9.0 (Ki 1x10-9 M) [1]
BB1 receptor Hs Antagonist Antagonist 9.3 – 9.8 pIC50 - 2
pIC50 9.3 – 9.8 (IC50 5.3x10-10 – 1.7x10-10 M) [2]
BB2 receptor Hs Antagonist Antagonist 6.7 – 6.8 pIC50 - 2
pIC50 6.7 – 6.8 (IC50 2.13x10-7 – 1.7x10-7 M) [2]
pIC50 6.7 – 6.8 (IC50 2.13x10-7 – 1.7x10-7 M) [2]