iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 66

Identifiers

  • Canonical SMILES: 
    FC(F)(F)Oc1ccc(Br)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-[7-bromo-4-(trifluoromethoxy)-1H-indol-3-yl]ethane-1,2-dione
  • InChi: 
    InChI=1S/C22H17BrF3N3O4/c23-15-6-7-16(33-22(24,25)26)17-14(12-27-18(15)17)19(30)21(32)29-10-8-28(9-11-29)20(31)13-4-2-1-3-5-13/h1-7,12,27H,8-11H2
  • InChiKey: 
    AAQNOENKTHJXFV-UHFFFAOYSA-N

External links


506252
CHEMBL493838
442083

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. 1aq

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 7.37 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 523.04 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 4.36
TPSA 82.71
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
19251416 1aq ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 7.37
Ta Structure Name Drugbank ID
0.6704 BMS-488043 DB05532
0.6045 Timcodar DB12761
0.5805 Talmapimod DB05412
0.5775 Melatonin DB01065
0.5461 N-acetylserotonin DB04275
0.5389 Varespladib DB11909
0.5337 Oxypertine DB13403
0.5306 Varespladib methyl DB05737
0.5282 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5250 LY-517717 DB05713
0.5220 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.5211 Dipropyl-4-hydroxytryptamine DB13990
0.5196 Piromelatine DB12288
0.5184 Tadalafil DB00820
0.5160 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide DB07981