iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1262

Identifiers

  • Canonical SMILES: 
    COc1cccc2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C22H21N3O4/c1-29-18-9-5-8-17-19(18)16(14-23-17)20(26)22(28)25-12-10-24(11-13-25)21(27)15-6-3-2-4-7-15/h2-9,14,23H,10-13H2,1H3
  • InChiKey: 
    YONWOVYXYCIVNL-UHFFFAOYSA-N

External links


506242
CHEMBL523864
442073

External search

Bibliography (2)

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. 1h
Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA. . Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorganic & medicinal chemistry letters. 3

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
0 2 0 0

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 9.28 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 391.15 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 2.00
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
2 0 2 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19251416 1h ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 9.28
19664921 3 ENV
P04578
Cellular assay cell-based screening assay pKd (dissociation constant, -log10) 9.14
Ta Structure Name Drugbank ID
0.7284 BMS-488043 DB05532
0.6460 Timcodar DB12761
0.6410 Talmapimod DB05412
0.6400 Melatonin DB01065
0.6048 N-acetylserotonin DB04275
0.6016 Dipropyl-4-hydroxytryptamine DB13990
0.5957 LY-517717 DB05713
0.5846 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5840 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5796 Varespladib DB11909
0.5714 Oxypertine DB13403
0.5704 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.5704 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5698 Varespladib methyl DB05737
0.5680 5-methoxy-N,N-dimethyltryptamine DB14010