iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 944

Identifiers

  • Canonical SMILES: 
    CCOc1cccc2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C23H23N3O4/c1-2-30-19-10-6-9-18-20(19)17(15-24-18)21(27)23(29)26-13-11-25(12-14-26)22(28)16-7-4-3-5-8-16/h3-10,15,24H,2,11-14H2,1H3
  • InChiKey: 
    UVQHGZDUSVOXFT-UHFFFAOYSA-N

External links


506248
CHEMBL493738
442079

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. 1i

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 9.35 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 405.17 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 2.36
TPSA 82.71
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 1i ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 9.35
Ta Structure Name Drugbank ID
0.7108 BMS-488043 DB05532
0.6303 Timcodar DB12761
0.6250 Talmapimod DB05412
0.6202 Melatonin DB01065
0.6023 Varespladib DB11909
0.5922 Varespladib methyl DB05737
0.5859 N-acetylserotonin DB04275
0.5827 Dipropyl-4-hydroxytryptamine DB13990
0.5793 LY-517717 DB05713
0.5790 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5659 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5652 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5576 Piromelatine DB12288
0.5563 Oxypertine DB13403
0.5548 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190