Details of the Drug

General Information of Drug (ID: DMASO86)

Drug Name
4-benzhydryl-N-cyclohexylpiperazine-1-carboxamide
Synonyms
CHEMBL1086903; 4-benzhydryl-N-cyclohexylpiperazine-1-carboxamide; MLS000532882; AC1LQXAP; CBMicro_028883; Oprea1_410069; Oprea1_118265; MolPort-001-490-660; HMS2484B06; STK413461; ZINC13468414; BDBM50312579; AKOS003253125; MCULE-2070823146; SMR000140320; BIM-0028795.P001; ST50914634; N-cyclohexyl-4-(diphenylmethyl)piperazine-1-carboxamide; N-cyclohexyl-4-(diphenylmethyl)-1-piperazinecarboxamide
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) 377.5
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C24H31N3O
IUPAC Name
4-benzhydryl-N-cyclohexylpiperazine-1-carboxamide
Canonical SMILES
C1CCC(CC1)NC(=O)N2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C24H31N3O/c28-24(25-22-14-8-3-9-15-22)27-18-16-26(17-19-27)23(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-2,4-7,10-13,22-23H,3,8-9,14-19H2,(H,25,28)
InChIKey
IRRGBCHOFRYUCB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1358608
ChEBI ID
CHEMBL1086903
CAS Number
401578-04-9
TTD ID
D04ICJ
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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]
Cannabinoid receptor 2 (CB2) TTMSFAW CNR2_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 Discovery of benzhydrylpiperazine derivatives as CB1 receptor inverse agonists via privileged structure-based approach. Eur J Med Chem. 2010 Mar;45(3):1133-9.