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]
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) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
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
ChEBI ID
CHEMBL513922
CAS Number
226954-04-7
UNII
OG837L732J
DrugBank ID
DB12666
TTD ID
D05UXF
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.