iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 607

Identifiers

  • Canonical SMILES: 
    COc1ccc(F)c2c(c[nH]c12)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C22H20FN3O4/c1-30-17-8-7-16(23)18-15(13-24-19(17)18)20(27)22(29)26-11-9-25(10-12-26)21(28)14-5-3-2-4-6-14/h2-8,13,24H,9-12H2,1H3
  • InChiKey: 
    YAGOLAYHFSZMTF-UHFFFAOYSA-N

External links


506251
CHEMBL523362
442082

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. 1at

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 10.22 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 409.14 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 2.14
TPSA 82.71
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 1at ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 10.22
Ta Structure Name Drugbank ID
0.6500 BMS-488043 DB05532
0.6059 Talmapimod DB05412
0.5745 Melatonin DB01065
0.5429 N-acetylserotonin DB04275
0.5409 Idalopirdine DB11957
0.5326 Timcodar DB12761
0.5316 LY-517717 DB05713
0.5250 Pruvanserin DB13094
0.5248 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5190 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.5170 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5106 5-methoxy-N,N-dimethyltryptamine DB14010
0.5084 Piromelatine DB12288
0.5066 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.4974 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide DB07981