emapunil   

GtoPdb Ligand ID: 8704

Synonyms: AC-5216 | XBD-173 | XBD173
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 73.02
Molecular weight 401.19
XLogP 2.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCN(C(=O)Cn1c2nc(ncc2n(c1=O)C)c1ccccc1)Cc1ccccc1
Isomeric SMILES CCN(C(=O)Cn1c2nc(ncc2n(c1=O)C)c1ccccc1)Cc1ccccc1
InChI InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3
InChI Key NBMBIEOUVBHEBM-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(phenylmethyl)acetamide
International Nonproprietary Names
INN number INN
8432 emapunil
Synonyms
AC-5216 | XBD-173 | XBD173
Database Links
CAS Registry No. 226954-04-7 (source: Scifinder)
ChEMBL Ligand CHEMBL513922
GtoPdb PubChem SID 252166904
PubChem CID 6433109
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Wikipedia Emapunil

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Tocris
AC 5216
Cat. No. 5281