Details of the Drug

General Information of Drug (ID: DMWIYFQ)

Drug Name
Dihydropyrido phthalazinone derivative 1
Synonyms PMID27841036-Compound-21
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 394.4
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H16F2N6O
IUPAC Name
7-fluoro-12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
Canonical SMILES
CN1C(=NC=N1)C2C(CNC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F
InChI
InChI=1S/C20H16F2N6O/c1-28-19(24-9-25-28)17-14(10-2-4-11(21)5-3-10)8-23-15-7-12(22)6-13-16(15)18(17)26-27-20(13)29/h2-7,9,14,17,23H,8H2,1H3,(H,27,29)
InChIKey
BGMPCZSIPWMURU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
136265073
TTD ID
D0B3QI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Poly [ADP-ribose] polymerase 1 (PARP1) TTVDSZ0 PARP1_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
Poly [ADP-ribose] polymerase 1 (PARP1) DTT PARP1 5.01E-05 1.02 2.68
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 PARP inhibitors as antitumor agents: a patent update (2013-2015).Expert Opin Ther Pat. 2017 Mar;27(3):363-382.