Details of the Drug

General Information of Drug (ID: DMAEBJ4)

Drug Name
Benzamide derivative 15
Synonyms PMID28627961-Compound-18
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 577.3
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C26H24BrCl2N3O3
IUPAC Name
N-[3-[(4-bromophenyl)carbamoyl]-4-chlorophenyl]-2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
Canonical SMILES
CC(C)(C)C(=O)NCC1=CC(=C(C=C1)Cl)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C26H24BrCl2N3O3/c1-26(2,3)25(35)30-14-15-4-10-21(28)19(12-15)23(33)32-18-9-11-22(29)20(13-18)24(34)31-17-7-5-16(27)6-8-17/h4-13H,14H2,1-3H3,(H,30,35)(H,31,34)(H,32,33)
InChIKey
YFQGXIHVHCEKFN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
52919085
TTD ID
D0FX6I

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.