Details of the Drug

General Information of Drug (ID: DMUKBGD)

Drug Name
Imidazopyridine derivative 5
Synonyms PMID28627961-Compound-14
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 481.3
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H13Cl2F3N6O
IUPAC Name
2-(2,6-dichloroanilino)-3-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]imidazo[4,5-c]pyridine-6-carboxamide
Canonical SMILES
CN1C2=CN=C(C=C2N=C1NC3=C(C=CC=C3Cl)Cl)C(=O)NC4=NC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C20H13Cl2F3N6O/c1-31-15-9-27-14(18(32)29-16-7-10(5-6-26-16)20(23,24)25)8-13(15)28-19(31)30-17-11(21)3-2-4-12(17)22/h2-9H,1H3,(H,28,30)(H,26,29,32)
InChIKey
STCXSHUPLPUMJZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
45137506
TTD ID
D0BR7G

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.