iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1527

Identifiers

  • Canonical SMILES: 
    COc1ccc(C#N)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12
  • IUPAC name: 
    3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile
  • InChi: 
    InChI=1S/C23H20N4O4/c1-31-18-8-7-16(13-24)20-19(18)17(14-25-20)21(28)23(30)27-11-9-26(10-12-27)22(29)15-5-3-2-4-6-15/h2-8,14,25H,9-12H2,1H3
  • InChiKey: 
    RNMYUFIGZVGQLQ-UHFFFAOYSA-N

External links


44573588
CHEMBL522345
24719186

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. 1ap

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 11.22 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 416.15 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 1.86
TPSA 106.50
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
19251416 1ap ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 11.22
Ta Structure Name Drugbank ID
0.6897 BMS-488043 DB05532
0.6221 Timcodar DB12761
0.6168 Talmapimod DB05412
0.5985 Melatonin DB01065
0.5855 Pruvanserin DB13094
0.5699 Varespladib DB11909
0.5608 Varespladib methyl DB05737
0.5547 N-acetylserotonin DB04275
0.5520 LY-517717 DB05713
0.5506 Oxypertine DB13403
0.5490 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.5474 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5470 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide DB07981
0.5470 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide DB07984
0.5434 Piromelatine DB12288