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

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.