iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1378

Identifiers

  • Canonical SMILES: 
    Fc1cccc2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C21H18FN3O3/c22-16-7-4-8-17-18(16)15(13-23-17)19(26)21(28)25-11-9-24(10-12-25)20(27)14-5-2-1-3-6-14/h1-8,13,23H,9-12H2
  • InChiKey: 
    XTGGYFJUBIZBKW-UHFFFAOYSA-N

External links


506214
CHEMBL135339
442045

External search

Bibliography (2)

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. 1b
Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA. . Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorganic & medicinal chemistry letters. 2

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
0 2 0 0

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 8.60 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
2 0 2 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19251416 1b ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 8.60
19664921 2 ENV
P04578
Cellular assay cell-based screening assay pKd (dissociation constant, -log10) 8.54
Ta Structure Name Drugbank ID
0.6939 Talmapimod DB05412
0.6269 LY-517717 DB05713
0.6176 Pruvanserin DB13094
0.6048 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5892 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5846 Indoramin DB08950
0.5578 Macimorelin DB13074
0.5540 LTX-315 DB12748
0.5540 Gramicidin D DB00027
0.5494 Rucaparib DB12332
0.5484 N-acetylserotonin DB04275
0.5478 Indoleacetamide DB08652
0.5467 Indibulin DB06169
0.5467 TC-6987 DB14854
0.5429 N-(indole-3-acetyl)-L-aspartic acid DB07951