iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 970

Identifiers

  • Canonical SMILES: 
    Fc1ccc2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c2c1
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(5-fluoro-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C21H18FN3O3/c22-15-6-7-18-16(12-15)17(13-23-18)19(26)21(28)25-10-8-24(9-11-25)20(27)14-4-2-1-3-5-14/h1-7,12-13,23H,8-11H2
  • InChiKey: 
    OXTPRTIEPINELH-UHFFFAOYSA-N

External links


506218
CHEMBL493934
442049

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. 1k

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 6.08 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 379.13 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 2.30
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 1k ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 6.08
Ta Structure Name Drugbank ID
0.7305 Talmapimod DB05412
0.6667 Pruvanserin DB13094
0.6512 LY-517717 DB05713
0.6302 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6129 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.6080 Indoramin DB08950
0.5775 Macimorelin DB13074
0.5734 LTX-315 DB12748
0.5734 Gramicidin D DB00027
0.5727 Indoleacetamide DB08652
0.5714 N-acetylserotonin DB04275
0.5655 Indibulin DB06169
0.5630 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.5581 BMS-488043 DB05532
0.5546 Diethyltryptamine DB01460