Details of the Drug

General Information of Drug (ID: DM36P7T)

Drug Name
PMID28627961-Compound-22
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 574
Logarithm of the Partition Coefficient (xlogp) 6.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C28H24ClF4N5O2
IUPAC Name
6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[3-(trifluoromethyl)anilino]quinazolin-8-yl]benzamide
Canonical SMILES
CC(C)(C)C(=O)NCC1=C(C(=C(C=C1)Cl)C(=O)NC2=CC=CC3=C2N=CN=C3NC4=CC=CC(=C4)C(F)(F)F)F
InChI
InChI=1S/C28H24ClF4N5O2/c1-27(2,3)26(40)34-13-15-10-11-19(29)21(22(15)30)25(39)38-20-9-5-8-18-23(20)35-14-36-24(18)37-17-7-4-6-16(12-17)28(31,32)33/h4-12,14H,13H2,1-3H3,(H,34,40)(H,38,39)(H,35,36,37)
InChIKey
NPMRJEGXUPKUTE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86692276
TTD ID
D0EB9M

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.