NPPB   

GtoPdb Ligand ID: 4270

Synonyms: HOE 144 | HOE-144
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 92.47
Molecular weight 300.11
XLogP 3.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)c1cc(ccc1NCCCc1ccccc1)[N+](=O)[O-]
Isomeric SMILES OC(=O)c1cc(ccc1NCCCc1ccccc1)[N+](=O)[O-]
InChI InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)
InChI Key WBSMIPAMAXNXFS-UHFFFAOYSA-N
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
TRPA1 Hs Activator Activation 6.5 pEC50 - 1
pEC50 6.5 [1]
Description: FLIPR calcium influx assay
Conditions: HEK293 cells expressing human TRPA1 loaded with Calcium-4 dye
ClC-7 Hs Channel blocker - 3.8 pIC50 - 2
pIC50 3.8 (IC50 1.56x10-4 M) [2]
Maxi Cl- Hs Channel blocker - 3.8 pIC50 - 2
pIC50 3.8 (IC50 1.56x10-4 M) [2]
ClC-2 Hs Channel blocker - - - -
CaCC Hs Channel blocker - - - -
VRAC Hs Channel blocker - - - -
Targets where the ligand is described in the comment field
Target Comment
Ligand mentioned in the following text fields