Details of the Drug

General Information of Drug (ID: DM0RXCK)

Drug Name

Emapunil

Synonyms

Emapunil; 226954-04-7; AC-5216; AC 5216; UNII-OG837L732J; XBD173; CHEMBL513922; XBD-173; OG837L732J; N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7H-purin-9(8H)-yl)acetamide; AC5216; Emapunil [INN]; N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide; N-Benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7,8-dihydro-9H-purin-9-yl)acetamide; Emapunil(AC-5216); AC1O5FL9; GTPL8704; SCHEMBL4757030; CTK4E9959; SYN5155; DTXSID40177220; AOB3568; MolPort-005-943-292; NBMBIEOUVBHEBM-UHFFFAOYSA-N; ZINC602486; EX-A1040; BCP14398; BDBM50266889

Indication

Disease Entry	ICD 11	Status	REF
Anxiety disorder	6B00-6B0Z	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

401.5

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C23H23N5O2
IUPAC Name: N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide
Canonical SMILES: CCN(CC1=CC=CC=C1)C(=O)CN2C3=NC(=NC=C3N(C2=O)C)C4=CC=CC=C4
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
InChIKey: NBMBIEOUVBHEBM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 6433109
CAS Number: 226954-04-7
DrugBank ID: DB12666
TTD ID: D05UXF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Translocator protein (TSPO)	TTPTXIN	TSPO_HUMAN	Agonist	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Translocator protein (TSPO)	OTSU7ESK	TSPO_HUMAN	Protein Interaction/Cellular Processes	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8704).
2	Novel drugs and therapeutic targets for severe mood disorders. Neuropsychopharmacology. 2008 Aug;33(9):2080-92.
3	Synthesis and evaluation of novel carbon-11 labeled oxopurine analogues for positron emission tomography imaging of translocator protein (18 kDa) in peripheral organs. J Med Chem. 2011 Sep 8;54(17):6040-9. doi: 10.1021/jm200516a. Epub 2011 Aug 4.