Details of the Drug

General Information of Drug (ID: DMP2LDC)

Drug Name
Benzamide derivative 14
Synonyms PMID28627961-Compound-17
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 482.4
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C23H16F6N2O3
IUPAC Name
N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide
Canonical SMILES
C1=CC=C(C(=C1)CNC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=CC=C3C(F)(F)F)OC(F)(F)F
InChI
InChI=1S/C23H16F6N2O3/c24-22(25,26)18-10-3-2-9-17(18)21(33)31-16-8-5-7-14(12-16)20(32)30-13-15-6-1-4-11-19(15)34-23(27,28)29/h1-12H,13H2,(H,30,32)(H,31,33)
InChIKey
BLXNFXQRCFAJKN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44206332
TTD ID
D0YO3X

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin E synthase (PTGES) TTYLQ8V PTGES_HUMAN Inhibitor [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
Prostaglandin E synthase (PTGES) DTT PTGES 7.92E-02 -0.05 -0.24
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Microsomal prostaglandin E2 synthase-1 inhibitors: a patent review.Expert Opin Ther Pat. 2017 Sep;27(9):1047-1059.