iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 13

Identifiers

  • Canonical SMILES: 
    Fc1ccc(C#N)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12
  • IUPAC name: 
    3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbonitrile
  • InChi: 
    InChI=1S/C22H17FN4O3/c23-17-7-6-15(12-24)19-18(17)16(13-25-19)20(28)22(30)27-10-8-26(9-11-27)21(29)14-4-2-1-3-5-14/h1-7,13,25H,8-11H2
  • InChiKey: 
    DYQVCZDEOGDGHY-UHFFFAOYSA-N

External links


20791246
CHEMBL495004
19627883

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. 1av

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 8.72 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 404.13 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 2.16
TPSA 97.27
RB 3
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle