Details of the Drug

General Information of Drug (ID: DMNA941)

Drug Name
Phthalazinone derivative 1
Synonyms PMID28627961-Compound-23
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 524.9
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C27H23ClF2N4O3
IUPAC Name
2-chloro-N-[3-(2,4-difluorophenyl)-4-oxophthalazin-6-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
Canonical SMILES
CC(C)(C)C(=O)NCC1=CC(=C(C=C1)Cl)C(=O)NC2=CC3=C(C=C2)C=NN(C3=O)C4=C(C=C(C=C4)F)F
InChI
InChI=1S/C27H23ClF2N4O3/c1-27(2,3)26(37)31-13-15-4-8-21(28)20(10-15)24(35)33-18-7-5-16-14-32-34(25(36)19(16)12-18)23-9-6-17(29)11-22(23)30/h4-12,14H,13H2,1-3H3,(H,31,37)(H,33,35)
InChIKey
UWLKNQSOSOPRPR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71525311
TTD ID
D00XFM

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.