Details of the Drug

General Information of Drug (ID: DMA0V4F)

Drug Name
Imidazopyridine derivative 6
Synonyms PMID28627961-Compound-15
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 570.3
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C23H17BrF5N5O2
IUPAC Name
N-(4-bromophenyl)-5-(2,2-difluoroethoxy)-3-methyl-2-[2-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide
Canonical SMILES
CN1C2=C(C=C(C(=N2)OCC(F)F)C(=O)NC3=CC=C(C=C3)Br)N=C1NC4=CC=CC=C4C(F)(F)F
InChI
InChI=1S/C23H17BrF5N5O2/c1-34-19-17(32-22(34)31-16-5-3-2-4-15(16)23(27,28)29)10-14(21(33-19)36-11-18(25)26)20(35)30-13-8-6-12(24)7-9-13/h2-10,18H,11H2,1H3,(H,30,35)(H,31,32)
InChIKey
KPWHFPJALLFSPY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
45138740
TTD ID
D0C3ZN

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.