Details of the Drug

General Information of Drug (ID: DMKZF8E)

Drug Name
PMID27215781-Compound-25
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 258.339
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H14N4S
IUPAC Name
3-butylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
Canonical SMILES
CCCCSC1=NC2=C(C3=CC=CC=C3N2)N=N1
InChI
InChI=1S/C13H14N4S/c1-2-3-8-18-13-15-12-11(16-17-13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3,(H,14,15,17)
InChIKey
JLINGBANGFPKNS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5752181
TTD ID
D07ULI

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 Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

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 Cannabinoid receptor 2 (CB2) agonists and antagonists: a patent update.Expert Opin Ther Pat. 2016 Jul;26(7):843-56.