iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 190

Identifiers

  • Canonical SMILES: 
    COC(=O)[C@H]1CN(CCN1C(=O)c1ccccc1)C(=O)C(=O)c1c[nH]c2cccc(F)c12
  • IUPAC name: 
    methyl (2S)-1-benzoyl-4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazine-2-carboxylate
  • InChi: 
    InChI=1S/C23H20FN3O5/c1-32-23(31)18-13-26(10-11-27(18)21(29)14-6-3-2-4-7-14)22(30)20(28)15-12-25-17-9-5-8-16(24)19(15)17/h2-9,12,18,25H,10-11,13H2,1H3/t18-/m1/s1
  • InChiKey: 
    ROVDUALZLLENAS-GOSISDBHSA-N

External links


168318322

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. 6ae

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 8.51 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 437.14 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 2.14
TPSA 99.78
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
19664921 6ae ENV
P04578
Cellular assay cell-based screening assay pKd (dissociation constant, -log10) 8.51
Ta Structure Name Drugbank ID
0.6351 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.5988 Talmapimod DB05412
0.5931 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5845 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5706 Gramicidin D DB00027
0.5698 Murepavadin DB14777
0.5672 BQ-123 DB12054
0.5672 Somatoprim DB12777
0.5535 Pasireotide DB06663
0.5509 Oglufanide DB05779
0.5472 Pruvanserin DB13094
0.5346 LY-517717 DB05713
0.5340 Birinapant DB11782
0.5294 4-Fluorotryptophane DB03386
0.5288 Tifuvirtide DB05413