General Information of Drug (ID: DMXHIK5)

Drug Name
4-(5-Morpholin-4-yl-pentyl)-2H-phthalazin-1-one
Synonyms CHEMBL194684; 4-(5-Morpholin-4-yl-pentyl)-2H-phthalazin-1-one
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 301.4
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H23N3O2
IUPAC Name
4-(5-morpholin-4-ylpentyl)-2H-phthalazin-1-one
Canonical SMILES
C1COCCN1CCCCCC2=NNC(=O)C3=CC=CC=C32
InChI
InChI=1S/C17H23N3O2/c21-17-15-7-4-3-6-14(15)16(18-19-17)8-2-1-5-9-20-10-12-22-13-11-20/h3-4,6-7H,1-2,5,8-13H2,(H,19,21)
InChIKey
OSFRDFHBAQDMGC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44403402
TTD ID
D05WYN

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

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 4-Phenyl-1,2,3,6-tetrahydropyridine, an excellent fragment to improve the potency of PARP-1 inhibitors. Bioorg Med Chem Lett. 2005 Oct 1;15(19):4221-5.