iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 889

Identifiers

  • Canonical SMILES: 
    Fc1c(F)c(F)c2c(c[nH]c2c1F)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C21H15F4N3O3/c22-14-13-12(10-26-18(13)17(25)16(24)15(14)23)19(29)21(31)28-8-6-27(7-9-28)20(30)11-4-2-1-3-5-11/h1-5,10,26H,6-9H2
  • InChiKey: 
    BDEQBANKDGSIBF-UHFFFAOYSA-N

External links


506240
CHEMBL493000
442071

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. 1aaa

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 8.77 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 433.10 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 2.73
TPSA 73.48
RB 3
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 1aaa ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 8.77
Ta Structure Name Drugbank ID
0.6603 Talmapimod DB05412
0.5972 Pruvanserin DB13094
0.5944 LY-517717 DB05713
0.5597 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5540 Indoramin DB08950
0.5536 Rucaparib DB12332
0.5468 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5316 TC-6987 DB14854
0.5223 Macimorelin DB13074
0.5220 Indibulin DB06169
0.5190 LTX-315 DB12748
0.5190 Gramicidin D DB00027
0.5148 MK-3577 DB14957
0.5134 BMS-488043 DB05532
0.5075 N-acetylserotonin DB04275