Details of the Drug

General Information of Drug (ID: DMOEB8M)

Drug Name
SCH-356036
Synonyms SCH-356036; CHEMBL382728; SCHEMBL8137174; BDBM50172158; (S)-N-(1-(4-(4-chloro-2-(2-fluorophenylsulfonyl)phenylsulfonyl)phenyl)ethyl)methanesulfonamide
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): 1 Molecular Weight (mw) 532
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H19ClFNO6S3
IUPAC Name
N-[(1S)-1-[4-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
Canonical SMILES
C[C@@H](C1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C=C2)Cl)S(=O)(=O)C3=CC=CC=C3F)NS(=O)(=O)C
InChI
InChI=1S/C21H19ClFNO6S3/c1-14(24-31(2,25)26)15-7-10-17(11-8-15)32(27,28)20-12-9-16(22)13-21(20)33(29,30)19-6-4-3-5-18(19)23/h3-14,24H,1-2H3/t14-/m0/s1
InChIKey
BQYPKXDCTROOHB-AWEZNQCLSA-N
Cross-matching ID
PubChem CID
9893254
TTD ID
D0G4VV

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]
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 Synthesis and SAR of novel imidazoles as potent and selective cannabinoid CB2 receptor antagonists with high binding efficiencies. Bioorg Med Chem Lett. 2010 Feb 1;20(3):1084-9.