Details of the Drug

General Information of Drug (ID: DMV8C7I)

Drug Name
1-(4-CHLOROPHENYL)-2-(2,4-DICHLOROPHENYL)-5-(METHYLSULFINYL)-N-(PIPERIDIN-1-YL)-1H-IMIDAZOLE-4-CARBOXAMIDE (ENANTIOMERIC MIX)
Synonyms 1-(4-CHLOROPHENYL)-2-(2,4-DICHLOROPHENYL)-5-(METHYLSULFINYL)-N-(PIPERIDIN-1-YL)-1H-IMIDAZOLE-4-CARBOXAMIDE (ENANTIOMERIC MIX); SCHEMBL675964; CHEMBL1088223; BDBM50378776
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): 2 Molecular Weight (mw) 511.8
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H21Cl3N4O2S
IUPAC Name
1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylsulfinyl-N-piperidin-1-ylimidazole-4-carboxamide
Canonical SMILES
CS(=O)C1=C(N=C(N1C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)Cl)Cl)C(=O)NN4CCCCC4
InChI
InChI=1S/C22H21Cl3N4O2S/c1-32(31)22-19(21(30)27-28-11-3-2-4-12-28)26-20(17-10-7-15(24)13-18(17)25)29(22)16-8-5-14(23)6-9-16/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
InChIKey
XQPOHFLWEFPJAR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
23654364
TTD ID
D0O4LO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cannabinoid receptor 1 (CB1) TT6OEDT CNR1_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
Cannabinoid receptor 1 (CB1) DTT CNR1 5.59E-02 -0.22 -0.45
Cannabinoid receptor 1 (CB1) DTT CNR1 7.68E-01 -0.06 -0.46
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Probing the cannabinoid CB1/CB2 receptor subtype selectivity limits of 1,2-diarylimidazole-4-carboxamides by fine-tuning their 5-substitution pattern. Bioorg Med Chem Lett. 2010 May 1;20(9):2770-5.