iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1584

Identifiers

  • Canonical SMILES: 
    CCCCOc1cccc2c(c[nH]c12)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(7-butoxy-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C25H27N3O4/c1-2-3-16-32-21-11-7-10-19-20(17-26-22(19)21)23(29)25(31)28-14-12-27(13-15-28)24(30)18-8-5-4-6-9-18/h4-11,17,26H,2-3,12-16H2,1H3
  • InChiKey: 
    QNAOAJICNOEZDU-UHFFFAOYSA-N

External links


44573477
CHEMBL494547
24705980

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. 1ad

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 9.85 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 433.20 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 3.32
TPSA 82.71
RB 7
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 1ad ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 9.85
Ta Structure Name Drugbank ID
0.6782 BMS-488043 DB05532
0.5956 Melatonin DB01065
0.5765 Talmapimod DB05412
0.5664 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5630 N-acetylserotonin DB04275
0.5592 LY-517717 DB05713
0.5562 Timcodar DB12761
0.5536 4-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Butyric Acid DB02936
0.5531 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide DB07981
0.5531 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide DB07984
0.5461 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5441 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5424 Pasireotide DB06663
0.5360 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.5294 5-methoxy-N,N-dimethyltryptamine DB14010