iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 468

Identifiers

  • Canonical SMILES: 
    C[C@H]1CN(C[C@@H](C)N1C(=O)c1ccccc1)C(=O)C(=O)c1c[nH]c2cccc(F)c12
  • IUPAC name: 
    1-(4-benzoyl-3,5-dimethylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C23H22FN3O3/c1-14-12-26(13-15(2)27(14)22(29)16-7-4-3-5-8-16)23(30)21(28)17-11-25-19-10-6-9-18(24)20(17)19/h3-11,14-15,25H,12-13H2,1-2H3/t14-,15+
  • InChiKey: 
    XSALDNVGZSFDHK-GASCZTMLSA-N

External links


45485511
CHEMBL585152
24642169

External search

Bibliography (1)

Publication Name
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. 6u

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.32 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 407.16 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 3.13
TPSA 73.48
RB 3
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
19664921 6u ENV
P04578
Cellular assay cell-based screening assay pKd (dissociation constant, -log10) 7.32
Ta Structure Name Drugbank ID
0.6892 Talmapimod DB05412
0.6222 LY-517717 DB05713
0.6131 Pruvanserin DB13094
0.6000 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5969 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5923 Indoramin DB08950
0.5646 Macimorelin DB13074
0.5608 LTX-315 DB12748
0.5608 Gramicidin D DB00027
0.5533 TC-6987 DB14854
0.5500 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.5460 Rucaparib DB12332
0.5440 N-acetylserotonin DB04275
0.5431 Indoleacetamide DB08652
0.5430 Indibulin DB06169