Details of the Drug

General Information of Drug (ID: DMUMD8L)

Drug Name
4'-(1,1-dimethyl-heptyl)-3,5-dimethyl-biphenyl
Synonyms CHEMBL61038; BDBM50213142
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) 308.5
Logarithm of the Partition Coefficient (xlogp) 8.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 0
Chemical Identifiers
Formula
C23H32
IUPAC Name
1,3-dimethyl-5-[4-(2-methyloctan-2-yl)phenyl]benzene
Canonical SMILES
CCCCCCC(C)(C)C1=CC=C(C=C1)C2=CC(=CC(=C2)C)C
InChI
InChI=1S/C23H32/c1-6-7-8-9-14-23(4,5)22-12-10-20(11-13-22)21-16-18(2)15-19(3)17-21/h10-13,15-17H,6-9,14H2,1-5H3
InChIKey
KOXFWOOFJAOOQK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44300692
TTD ID
D0U3ME

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 Biaryl cannabinoid mimetics--synthesis and structure-activity relationship. Bioorg Med Chem Lett. 2007 Jul 1;17(13):3652-6.