p-MPPI   Click here for help

GtoPdb Ligand ID: 68

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 48.91
Molecular weight 542.12
XLogP 5.38
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccccc1N1CCN(CC1)CCN(C(=O)c1ccc(cc1)I)c1ccccn1
Isomeric SMILES COc1ccccc1N1CCN(CC1)CCN(C(=O)c1ccc(cc1)I)c1ccccn1
InChI InChI=1S/C25H27IN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-13H,14-19H2,1H3
InChI Key DHMLNZRDVQLQBB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide
Database Links Click here for help
BindingDB Ligand 50035508
CAS Registry No. 155204-23-2 (source: Scifinder)
ChEMBL Ligand CHEMBL29027
GtoPdb PubChem SID 135650409
PubChem CID 4658
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