Details of the Drug

General Information of Drug (ID: DMR4PQN)

Drug Name
Dihydropyrido phthalazinone derivative 2
Synonyms PMID27841036-Compound-22
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 395.4
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H15F2N7O
IUPAC Name
7-fluoro-12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
Canonical SMILES
CN1C(=NC=N1)C2C(NNC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F
InChI
InChI=1S/C19H15F2N7O/c1-28-18(22-8-23-28)15-16(9-2-4-10(20)5-3-9)25-24-13-7-11(21)6-12-14(13)17(15)26-27-19(12)29/h2-8,15-16,24-25H,1H3,(H,27,29)
InChIKey
VGIBCJTZZYLWON-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
136334008
TTD ID
D0J4GY

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.