PD168,077   

GtoPdb Ligand ID: 975

Synonyms: PD 168077 | PD-168,077 | PD168077
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 59.37
Molecular weight 334.18
XLogP 3.51
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1ccccc1N1CCN(CC1)CNC(=O)c1cccc(c1)C
Isomeric SMILES N#Cc1ccccc1N1CCN(CC1)CNC(=O)c1cccc(c1)C
InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
InChI Key DNULYRGWTFLJQL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide
Synonyms
PD 168077 | PD-168,077 | PD168077
Database Links
BindingDB Ligand 50058225
CAS Registry No. 190383-31-4 (source: Scifinder)
ChEMBL Ligand CHEMBL45244
GtoPdb PubChem SID 135650802
PubChem CID 3645619
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Wikipedia PD-168,077