iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 924

Identifiers

  • Canonical SMILES: 
    COc1ccc2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c2c1
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C22H21N3O4/c1-29-16-7-8-19-17(13-16)18(14-23-19)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: 
    QXXQFKJYCHTAPB-UHFFFAOYSA-N

External links


44573313
CHEMBL493338
24705332

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. 1o

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.68 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 1o ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 7.68
Ta Structure Name Drugbank ID
0.7217 Melatonin DB01065
0.6852 BMS-488043 DB05532
0.6696 N-acetylserotonin DB04275
0.6609 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.6600 Talmapimod DB05412
0.6435 5-methoxy-N,N-dimethyltryptamine DB14010
0.6364 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.6269 LY-517717 DB05713
0.6226 Timcodar DB12761
0.6179 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6078 Piromelatine DB12288
0.6016 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.6000 Oxypertine DB13403
0.5913 Bufotenine DB01445
0.5890 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide DB07981