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
ChEBI ID
CHEMBL1088223
TTD ID
D0O4LO
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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]
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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.