Details of the Drug

General Information of Drug (ID: DMOAXKF)

Drug Name
Benzamide derivative 16
Synonyms PMID28627961-Compound-19
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 663.3
Logarithm of the Partition Coefficient (xlogp) 6.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C29H20BrCl2F2N3O4
IUPAC Name
N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-methoxyphenyl]carbamoyl]-4-chlorophenyl]methyl]-2-chloro-3,6-difluorobenzamide
Canonical SMILES
COC1=C(C=C(C=C1)NC(=O)C2=C(C=CC(=C2)CNC(=O)C3=C(C=CC(=C3Cl)F)F)Cl)C(=O)NC4=CC=C(C=C4)Br
InChI
InChI=1S/C29H20BrCl2F2N3O4/c1-41-24-11-7-18(13-20(24)28(39)36-17-5-3-16(30)4-6-17)37-27(38)19-12-15(2-8-21(19)31)14-35-29(40)25-22(33)9-10-23(34)26(25)32/h2-13H,14H2,1H3,(H,35,40)(H,36,39)(H,37,38)
InChIKey
OKMLKFQCNOUSOP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
52919477
TTD ID
D0AH1A

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.