Details of the Drug

General Information of Drug (ID: DMAIJHC)

Drug Name
Benzamide derivative 8
Synonyms PMID30185082-Compound-59
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 351.3
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H20Cl2N2O
IUPAC Name
N-[3-[benzyl(methyl)amino]propyl]-3,5-dichlorobenzamide
Canonical SMILES
CN(CCCNC(=O)C1=CC(=CC(=C1)Cl)Cl)CC2=CC=CC=C2
InChI
InChI=1S/C18H20Cl2N2O/c1-22(13-14-6-3-2-4-7-14)9-5-8-21-18(23)15-10-16(19)12-17(20)11-15/h2-4,6-7,10-12H,5,8-9,13H2,1H3,(H,21,23)
InChIKey
KXRBNMSGFUSFLX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118607347
TTD ID
D0H2SE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor sigma 1 (OPRS1) TT5TPI6 SGMR1_HUMAN Ligand [1]
Sigma intracellular receptor 2 (TMEM97) TT9NXW4 SGMR2_HUMAN Ligand [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Opioid receptor sigma 1 (OPRS1) DTT SIGMAR1 7.77E-01 -0.02 -0.07
Opioid receptor sigma 1 (OPRS1) DTT SIGMAR1 1.88E-01 -0.01 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The sigma-2 (-2) receptor: a review of recent patent applications: 2013-2018.Expert Opin Ther Pat. 2018 Sep;28(9):655-663.