iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 277

Identifiers

  • Canonical SMILES: 
    C\C=C\n1cc(C(=O)C(=O)N2CCN(CC2)C(=O)c2ccccc2)c2ccccc12
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-[1-[(E)-prop-1-enyl]indol-3-yl]ethane-1,2-dione
  • InChi: 
    InChI=1S/C24H23N3O3/c1-2-12-27-17-20(19-10-6-7-11-21(19)27)22(28)24(30)26-15-13-25(14-16-26)23(29)18-8-4-3-5-9-18/h2-12,17H,13-16H2,1H3/b12-2+
  • InChiKey: 
    RBKSLBLKMUKBOV-SWGQDTFXSA-N

External links


44573758
CHEMBL492965
24705139

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. 1aae

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 5.17 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 401.17 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 3.27
TPSA 62.62
RB 4
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 1aae ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 5.17
Ta Structure Name Drugbank ID
0.7000 Talmapimod DB05412
0.6232 LY-517717 DB05713
0.5973 Indibulin DB06169
0.5839 LTX-315 DB12748
0.5821 Indoramin DB08950
0.5769 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5630 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5629 Gramicidin D DB00027
0.5598 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID DB08493
0.5586 Pruvanserin DB13094
0.5562 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE DB07457
0.5562 N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE DB08489
0.5562 Bisindolylmaleimide VIII DB01946
0.5494 Bisindolylmaleimide I DB03777
0.5490 Tivantinib DB12200