Details of the Drug

General Information of Drug (ID: DM0MWVU)

Drug Name
4-(2-((dimethylamino)methyl)phenoxy)benzonitrile
Synonyms CHEMBL481941; 4-(2-((dimethylamino)methyl)phenoxy)benzonitrile
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 252.31
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H16N2O
IUPAC Name
4-[2-[(dimethylamino)methyl]phenoxy]benzonitrile
Canonical SMILES
CN(C)CC1=CC=CC=C1OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C16H16N2O/c1-18(2)12-14-5-3-4-6-16(14)19-15-9-7-13(11-17)8-10-15/h3-10H,12H2,1-2H3
InChIKey
RQDOQYXVLGVVBA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44568213
TTD ID
D04IZU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Serotonin transporter (SERT) TT3ROYC SC6A4_HUMAN Inhibitor [1]
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
Serotonin transporter (SERT) DTT SLC6A4 8.76E-01 7.18E-05 6.19E-04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Designing rapid onset selective serotonin re-uptake inhibitors. 2: structure-activity relationships of substituted (aryl)benzylamines. Bioorg Med Chem Lett. 2008 Jul 15;18(14):4018-21.