iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 515

Identifiers

  • Canonical SMILES: 
    O=C(N1CCN(CC1)C(=O)c1ccccc1)C(=O)c1c[nH]c2ccc(cc12)N(=O)=O
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(5-nitro-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C21H18N4O5/c26-19(17-13-22-18-7-6-15(25(29)30)12-16(17)18)21(28)24-10-8-23(9-11-24)20(27)14-4-2-1-3-5-14/h1-7,12-13,22H,8-11H2
  • InChiKey: 
    SILJQAATWNVXPP-UHFFFAOYSA-N

External links


44573314
CHEMBL493535
24704858

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. 1p

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 8.42 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 406.13 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 2.10
TPSA 119.30
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 1p ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 8.42
Ta Structure Name Drugbank ID
0.6693 LY-517717 DB05713
0.6644 Talmapimod DB05412
0.6356 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6260 Indoramin DB08950
0.6179 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5886 Gramicidin D DB00027
0.5852 Pruvanserin DB13094
0.5816 Macimorelin DB13074
0.5780 Indoleacetamide DB08652
0.5775 LTX-315 DB12748
0.5763 N-acetylserotonin DB04275
0.5694 Indibulin DB06169
0.5672 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.5614 BMS-488043 DB05532
0.5596 Diethyltryptamine DB01460