Details of the Drug

General Information of Drug (ID: DMS8OR3)

Drug Name
Pyrimidine derivative 2
Synonyms PMID28627961-Compound-34
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 482.9
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H19ClF4N4O2
IUPAC Name
N-[[4-chloro-2-fluoro-3-[2-oxo-4-[6-(trifluoromethyl)pyridin-3-yl]-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
Canonical SMILES
CC(C)(C)C(=O)NCC1=C(C(=C(C=C1)Cl)C2=CC(=NC(=O)N2)C3=CN=C(C=C3)C(F)(F)F)F
InChI
InChI=1S/C22H19ClF4N4O2/c1-21(2,3)19(32)29-10-12-4-6-13(23)17(18(12)24)15-8-14(30-20(33)31-15)11-5-7-16(28-9-11)22(25,26)27/h4-9H,10H2,1-3H3,(H,29,32)(H,30,31,33)
InChIKey
CHFIXQQTHCXPKE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118038559
TTD ID
D0WR0Q

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.