iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 419

Identifiers

  • Canonical SMILES: 
    O=C(N1CCN(CC1)C(=O)c1ccccc1)C(=O)c1c[nH]c2c(cccc12)C#N
  • IUPAC name: 
    3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-7-carbonitrile
  • InChi: 
    InChI=1S/C22H18N4O3/c23-13-16-7-4-8-17-18(14-24-19(16)17)20(27)22(29)26-11-9-25(10-12-26)21(28)15-5-2-1-3-6-15/h1-8,14,24H,9-12H2
  • InChiKey: 
    APWTWFLZDNQNQP-UHFFFAOYSA-N

External links


44573513
CHEMBL494358
24706303

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. 1ae

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 8.31 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 386.14 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 2.01
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 1ae ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 8.31
Ta Structure Name Drugbank ID
0.7064 Pruvanserin DB13094
0.6944 Talmapimod DB05412
0.6641 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
0.5764 Indibulin DB06169
0.5746 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.5734 LTX-315 DB12748
0.5734 Gramicidin D DB00027
0.5727 Indoleacetamide DB08652
0.5714 N-acetylserotonin DB04275
0.5586 Tivantinib DB12200
0.5581 BMS-488043 DB05532