Details of the Drug

General Information of Drug (ID: DMIX90M)

Drug Name
PMID27215781-Compound-11
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 448.5
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H23F3N2O3S2
IUPAC Name
N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
Canonical SMILES
CC1=C(SC(=N1)NC(=O)C(C)(C)S(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C(C)(C)C
InChI
InChI=1S/C19H23F3N2O3S2/c1-11-14(17(2,3)4)28-16(23-11)24-15(25)18(5,6)29(26,27)13-9-7-12(8-10-13)19(20,21)22/h7-10H,1-6H3,(H,23,24,25)
InChIKey
GQVUAMKUPFMNNE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
59662643
TTD ID
D0EX1T

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 Not Available [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.