iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1170

Identifiers

  • Canonical SMILES: 
    COc1ccc2c(c[nH]c2c1)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C22H21N3O4/c1-29-16-7-8-17-18(14-23-19(17)13-16)20(26)22(28)25-11-9-24(10-12-25)21(27)15-5-3-2-4-6-15/h2-8,13-14,23H,9-12H2,1H3
  • InChiKey: 
    WGHIBPXNZYOGFD-UHFFFAOYSA-N

External links


506225
CHEMBL492948
442056

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. 1u

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 6.48 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
1 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19251416 1u ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 6.48
Ta Structure Name Drugbank ID
0.6735 Talmapimod DB05412
0.6667 BMS-488043 DB05532
0.6667 Melatonin DB01065
0.6435 N-acetylserotonin DB04275
0.6412 LY-517717 DB05713
0.6333 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6160 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.6068 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5984 Indoramin DB08950
0.5983 Dipropyl-4-hydroxytryptamine DB13990
0.5938 Timcodar DB12761
0.5899 Oxypertine DB13403
0.5897 5-methoxy-N,N-dimethyltryptamine DB14010
0.5896 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.5764 Gramicidin D DB00027