iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1137

Identifiers

  • Canonical SMILES: 
    Fc1ccc(OCC(F)(F)F)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2,2,2-trifluoroethoxy)-1H-indol-3-yl]ethane-1,2-dione
  • InChi: 
    InChI=1S/C23H19F4N3O4/c24-16-6-7-17(34-13-23(25,26)27)19-18(16)15(12-28-19)20(31)22(33)30-10-8-29(9-11-30)21(32)14-4-2-1-3-5-14/h1-7,12,28H,8-11,13H2
  • InChiKey: 
    JEDLHCTUJDQYBZ-UHFFFAOYSA-N

External links


506246
CHEMBL523717
442077

External search

Bibliography (1)

Publication Name
Meanwell NA, Wallace OB, Fang H, Wang H, Deshpande M, Wang T, Yin Z, Zhang Z, Pearce BC, James J, Yeung KS, Qiu Z, Kim Wright JJ, Yang Z, Zadjura L, Tweedie DL, Yeola S, Zhao F, Ranadive S, Robinson BA, Gong YF, Wang HG, Spicer TP, Blair WS, Shi PY, Colonno RJ, Lin PF. . Inhibitors of HIV-1 attachment. Part 2: An initial survey of indole substitution patterns. Bioorganic & medicinal chemistry letters. 1au

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
0 1 0 0

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 9.15 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 477.13 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 3.10
TPSA 82.71
RB 6
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19251416 1au ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 9.15
Ta Structure Name Drugbank ID
0.6223 BMS-488043 DB05532
0.5786 Talmapimod DB05412
0.5617 Idalopirdine DB11957
0.5436 Melatonin DB01065
0.5183 Timcodar DB12761
0.5152 LY-517717 DB05713
0.5135 N-acetylserotonin DB04275
0.5044 Pasireotide DB06663
0.5000 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5000 Pruvanserin DB13094
0.4966 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.4940 Tiropramide DB13091
0.4940 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.4923 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide DB07981
0.4923 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide DB07984