Details of the Drug

General Information of Drug (ID: DMCY5M7)

Drug Name
Benzimidazole derivative 14
Synonyms PMID28627961-Compound-13
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 685.5
Logarithm of the Partition Coefficient (xlogp) 7.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C31H28Cl2F6N6O
IUPAC Name
N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
Canonical SMILES
CN1C2=CC(=C(C=C2N=C1NC3=C(C=CC(=C3)CNC(=O)C4(CC4)C(F)(F)F)Cl)Cl)N5CCN(CC5)C6=CC=C(C=C6)C(F)(F)F
InChI
InChI=1S/C31H28Cl2F6N6O/c1-43-26-16-25(45-12-10-44(11-13-45)20-5-3-19(4-6-20)30(34,35)36)22(33)15-24(26)42-28(43)41-23-14-18(2-7-21(23)32)17-40-27(46)29(8-9-29)31(37,38)39/h2-7,14-16H,8-13,17H2,1H3,(H,40,46)(H,41,42)
InChIKey
YVXLODVZVGRVRR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
57336792
TTD ID
D0I5DE

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.