iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 116

Identifiers

  • Canonical SMILES: 
    CC(C)[C@@H]1CN(CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12)C(=O)c1ccccc1
  • IUPAC name: 
    1-(4-benzoyl-2-propan-2-ylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C24H24FN3O3/c1-15(2)20-14-27(23(30)16-7-4-3-5-8-16)11-12-28(20)24(31)22(29)17-13-26-19-10-6-9-18(25)21(17)19/h3-10,13,15,20,26H,11-12,14H2,1-2H3/t20-/m0/s1
  • InChiKey: 
    UMIRVWYLVYLOHJ-FQEVSTJZSA-N

External links


45485526
24635300

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. 6j

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 6.33 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 421.18 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 3.60
TPSA 73.48
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
19664921 6j ENV
P04578
Cellular assay cell-based screening assay pKd (dissociation constant, -log10) 6.33
Ta Structure Name Drugbank ID
0.6954 Talmapimod DB05412
0.6423 LY-517717 DB05713
0.6260 Indoramin DB08950
0.6014 LTX-315 DB12748
0.6014 Gramicidin D DB00027
0.5946 Macimorelin DB13074
0.5940 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5933 TC-6987 DB14854
0.5874 Pruvanserin DB13094
0.5846 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5796 Omiganan DB06610
0.5660 BQ-123 DB12054
0.5613 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.5590 Murepavadin DB14777
0.5577 Ilomastat DB02255