iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 158

Identifiers

  • Canonical SMILES: 
    CCC[C@H]1CN(CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12)C(=O)c1ccccc1
  • IUPAC name: 
    1-(4-benzoyl-2-propylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C24H24FN3O3/c1-2-7-17-15-27(23(30)16-8-4-3-5-9-16)12-13-28(17)24(31)22(29)18-14-26-20-11-6-10-19(25)21(18)20/h3-6,8-11,14,17,26H,2,7,12-13,15H2,1H3/t17-/m0/s1
  • InChiKey: 
    ATGNIAKOMZKQIA-KRWDZBQOSA-N

External links


45485517
24634762

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. 6h

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.81 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 3.68
TPSA 73.48
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 6h ENV
P04578
Cellular assay cell-based screening assay pKd (dissociation constant, -log10) 7.81
Ta Structure Name Drugbank ID
0.6928 Talmapimod DB05412
0.6642 LY-517717 DB05713
0.6488 Indoramin DB08950
0.6216 LTX-315 DB12748
0.6216 Gramicidin D DB00027
0.6133 TC-6987 DB14854
0.5987 Omiganan DB06610
0.5933 Macimorelin DB13074
0.5849 BQ-123 DB12054
0.5809 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5806 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.5776 Murepavadin DB14777
0.5769 Ilomastat DB02255
0.5753 Pruvanserin DB13094
0.5750 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID DB08493