Details of the Drug

General Information of Drug (ID: DM7YVUT)

Drug Name
L-731,988
Synonyms
L-731988; CHEMBL50605; 251922-77-7; AC1Q5RH2; SCHEMBL4936294; AC1L9T44; CTK4F5172; BDBM23399; 4-[1-(4-fluorobenzyl)-1h-pyrrol-2-yl]-2,4-dioxobutanoic acid; 4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid; 4-(1-(4-Fluoro-benzyl)-1H-pyrrol-2-yl)-2,4-dioxo-butyric acid; 1H-Pyrrole-2-butanoicacid, 1-[(4-fluorophenyl)methyl]-a,g-dioxo-; 4-{1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl}-2,4-dioxobutanoic acid; 1H-Pyrrole-2-butanoic acid, 1-((4-fluorophenyl)methyl)-alpha,gamma-dioxo-
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) 289.26
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H12FNO4
IUPAC Name
4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
Canonical SMILES
C1=CN(C(=C1)C(=O)CC(=O)C(=O)O)CC2=CC=C(C=C2)F
InChI
InChI=1S/C15H12FNO4/c16-11-5-3-10(4-6-11)9-17-7-1-2-12(17)13(18)8-14(19)15(20)21/h1-7H,8-9H2,(H,20,21)
InChIKey
PJIBKQJSMPMZCH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
475513
CAS Number
251922-77-7
TTD ID
D08FSC
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human immunodeficiency virus Integrase (HIV IN) TT5FH9Y POL_HV1B1 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Specific inhibition of human immunodeficiency virus type 1 (HIV-1) integration in cell culture: putative inhibitors of HIV-1 integrase. Antimicrob Agents Chemother. 2001 Sep;45(9):2510-6.