iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 310

Identifiers

  • Canonical SMILES: 
    COc1cc2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c2cc1OC
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(5,6-dimethoxy-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C23H23N3O5/c1-30-19-12-16-17(14-24-18(16)13-20(19)31-2)21(27)23(29)26-10-8-25(9-11-26)22(28)15-6-4-3-5-7-15/h3-7,12-14,24H,8-11H2,1-2H3
  • InChiKey: 
    LIDDHGJXWRAWTG-UHFFFAOYSA-N

External links


44573797
CHEMBL522666
24719014

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. 1aj

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.34 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 421.16 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 1.84
TPSA 91.94
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 1aj ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 7.34
Ta Structure Name Drugbank ID
0.6909 BMS-488043 DB05532
0.6860 Melatonin DB01065
0.6452 Talmapimod DB05412
0.6429 Oxypertine DB13403
0.6398 Timcodar DB12761
0.6364 N-acetylserotonin DB04275
0.6281 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.6116 5-methoxy-N,N-dimethyltryptamine DB14010
0.6087 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.6000 LY-517717 DB05713
0.5892 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5868 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide DB07981
0.5868 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide DB07984
0.5849 Piromelatine DB12288
0.5746 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953