Details of the Drug

General Information of Drug (ID: DMSA4HZ)

Drug Name
KU-0058948
Synonyms
CHEMBL380648; KU-0058948; 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one; 4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one; Homopiperazine analogue, 14; SCHEMBL864319; BDBM27533; HGEPGGJUGUMFHT-UHFFFAOYSA-N; ZINC3821234; DB08058; NCGC00386677-01; KU-58948; FT-0670691; TL80090044; 4-[3-([1,4]diazepane-1-carbonyl)-4 -fluorobenzyl]-2H-phthalazin-1-one; 4-[3-([1,4]diazepane-1-carbonyl)-4-fluorobenzyl]-2H-phthalazin-1-one
Indication
Disease Entry ICD 11 Status REF
Ovarian cancer 2C73 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 380.4
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H21FN4O2
IUPAC Name
4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
Canonical SMILES
C1CNCCN(C1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F
InChI
InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
InChIKey
HGEPGGJUGUMFHT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11291932
DrugBank ID
DB08058
TTD ID
D09LSX

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 02 Neoplasm
Disease Class ICD-11: 2C82 Prostate cancer
The Studied Tissue Ovarian tissue
The Studied Disease Ovarian cancer [ICD-11:2C82]
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 2014 FDA drug approvals. Nat Rev Drug Discov. 2015 Feb;14(2):77-81.
2 Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3. J Med Chem. 2009 May 14;52(9):3108-11.