iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1427

Identifiers

  • Canonical SMILES: 
    COc1ccc(OC)c2c(c[nH]c12)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C23H23N3O5/c1-30-17-8-9-18(31-2)20-19(17)16(14-24-20)21(27)23(29)26-12-10-25(11-13-26)22(28)15-6-4-3-5-7-15/h3-9,14,24H,10-13H2,1-2H3
  • InChiKey: 
    BLZAFNQIOBRKRV-UHFFFAOYSA-N

External links


506234
CHEMBL522322
442065

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. 1am

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 9.64 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 421.16 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 1.84
TPSA 91.94
RB 5
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 1am ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 9.64
Ta Structure Name Drugbank ID
0.8148 BMS-488043 DB05532
0.6316 Timcodar DB12761
0.6103 Melatonin DB01065
0.5882 Talmapimod DB05412
0.5794 Temsavir DB14675
0.5662 N-acetylserotonin DB04275
0.5615 Varespladib DB11909
0.5588 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5526 Varespladib methyl DB05737
0.5506 Oxypertine DB13403
0.5490 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.5441 5-methoxy-N,N-dimethyltryptamine DB14010
0.5434 Piromelatine DB12288
0.5419 LY-517717 DB05713
0.5402 Dipropyl-4-hydroxytryptamine DB13990