Details of the Drug

General Information of Drug (ID: DMH7EWZ)

Drug Name
SCH-225336
Synonyms SCH-225336
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) 538.6
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C23H25NO8S3
IUPAC Name
N-[1-[4-[4-methoxy-2-(4-(111C)methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
Canonical SMILES
CC(C1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C=C2)OC)S(=O)(=O)C3=CC=C(C=C3)O[11CH3])NS(=O)(=O)C
InChI
InChI=1S/C23H25NO8S3/c1-16(24-33(4,25)26)17-5-10-20(11-6-17)34(27,28)22-14-9-19(32-3)15-23(22)35(29,30)21-12-7-18(31-2)8-13-21/h5-16,24H,1-4H3/i2-1
InChIKey
NXODIUKWAVUFGF-JVVVGQRLSA-N
Cross-matching ID
PubChem CID
46880729
TTD ID
D00ECV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
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 2 (CB2) DTT CNR2 3.82E-02 -0.43 -1.18
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Radiosynthesis of novel carbon-11-labeled triaryl ligands for cannabinoid-type 2 receptor. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1565-8.