iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 13

Identifiers

  • Canonical SMILES: 
    Fc1ccc(C#N)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12
  • IUPAC name: 
    3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbonitrile
  • InChi: 
    InChI=1S/C22H17FN4O3/c23-17-7-6-15(12-24)19-18(17)16(13-25-19)20(28)22(30)27-10-8-26(9-11-27)21(29)14-4-2-1-3-5-14/h1-7,13,25H,8-11H2
  • InChiKey: 
    DYQVCZDEOGDGHY-UHFFFAOYSA-N

External links


20791246
CHEMBL495004
19627883

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. 1av

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 8.72 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 404.13 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 2.16
TPSA 97.27
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 1av ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 8.72
Ta Structure Name Drugbank ID
0.6884 Pruvanserin DB13094
0.6795 Talmapimod DB05412
0.5822 LY-517717 DB05713
0.5529 Rucaparib DB12332
0.5474 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5352 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5315 Indoramin DB08950
0.5125 Macimorelin DB13074
0.5124 Indibulin DB06169
0.5093 LTX-315 DB12748
0.5093 Gramicidin D DB00027
0.5066 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.5062 Tivantinib DB12200
0.5053 BMS-488043 DB05532
0.5031 TC-6987 DB14854