Details of the Drug

General Information of Drug (ID: DM8TR1Y)

Drug Name
VU0364289
Synonyms VU 0364289
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 335.4
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H21N3O2
IUPAC Name
2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile
Canonical SMILES
C1CN(CCN1C2=CC=CC=C2C#N)C(=O)COCC3=CC=CC=C3
InChI
InChI=1S/C20H21N3O2/c21-14-18-8-4-5-9-19(18)22-10-12-23(13-11-22)20(24)16-25-15-17-6-2-1-3-7-17/h1-9H,10-13,15-16H2
InChIKey
LTPGKAICNBCBPT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46865097
TTD ID
D0A1WQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 5 (mGluR5) TTHS256 GRM5_HUMAN Modulator (allosteric modulator) [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Metabotropic glutamate receptor 5 (mGluR5) DTT GRM5 9.81E-07 -0.26 -0.54
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 6424).
2 Discovery of N-Aryl Piperazines as Selective mGlu(5) Potentiators with Efficacy in a Rodent Model Predictive of Anti-Psychotic Activity. ACS Med Chem Lett. 2010 Nov 11;1(8):433-438.