Details of the Drug

General Information of Drug (ID: DMTJHC2)

Drug Name
PMID27215781-Compound-27
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 412.4
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H12N6O2S
IUPAC Name
2-[[5-(1,2-oxazole-5-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
Canonical SMILES
C1=CC=C(C(=C1)CSC2=NC3=C(C4=CC=CC=C4N3C(=O)C5=CC=NO5)N=N2)C#N
InChI
InChI=1S/C21H12N6O2S/c22-11-13-5-1-2-6-14(13)12-30-21-24-19-18(25-26-21)15-7-3-4-8-16(15)27(19)20(28)17-9-10-23-29-17/h1-10H,12H2
InChIKey
DRIBOKZNLIGADO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71539748
TTD ID
D0E6YT

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.