Details of the Drug

General Information of Drug (ID: DM0L68P)

Drug Name
PMID27215781-Compound-37
Indication
Disease Entry ICD 11 Status REF
Prostate cancer 2C82.0 Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 356.5
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H28N2O3
IUPAC Name
4,4-dimethyl-7-(2-methyloctan-2-yl)-1H-chromeno[4,3-c]pyrazole-6,9-dione
Canonical SMILES
CCCCCCC(C)(C)C1=CC(=O)C2=C(C1=O)OC(C3=C2NN=C3)(C)C
InChI
InChI=1S/C21H28N2O3/c1-6-7-8-9-10-20(2,3)13-11-15(24)16-17-14(12-22-23-17)21(4,5)26-19(16)18(13)25/h11-12H,6-10H2,1-5H3,(H,22,23)
InChIKey
XRDIITMVNDBOHN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
60148509
TTD ID
D07BFP

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 Not Available [1]
Cannabinoid receptor 2 (CB2) TTMSFAW CNR2_HUMAN Not Available [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Prostate cancer
ICD Disease Classification 2C82.0
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 Cannabinoid receptor 2 (CB2) agonists and antagonists: a patent update.Expert Opin Ther Pat. 2016 Jul;26(7):843-56.