iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1329

Identifiers

  • Canonical SMILES: 
    COc1cccc2[nH]cc(C(=O)C(=O)N3CCN(C[C@@H]3C)C(=O)c3ccccc3)c12
  • IUPAC name: 
    1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C23H23N3O4/c1-15-14-25(22(28)16-7-4-3-5-8-16)11-12-26(15)23(29)21(27)17-13-24-18-9-6-10-19(30-2)20(17)18/h3-10,13,15,24H,11-12,14H2,1-2H3/t15-/m0/s1
  • InChiKey: 
    YWHUPMDHHBIXPR-HNNXBMFYSA-N

External links


506331
CHEMBL583905
442162

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. 6f

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 8.48 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 405.17 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 2.42
TPSA 82.71
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 6f ENV
P04578
Cellular assay cell-based screening assay pKd (dissociation constant, -log10) 8.48
Ta Structure Name Drugbank ID
0.7239 BMS-488043 DB05532
0.6522 Timcodar DB12761
0.6474 Talmapimod DB05412
0.6349 Melatonin DB01065
0.6028 LY-517717 DB05713
0.6000 N-acetylserotonin DB04275
0.5968 Dipropyl-4-hydroxytryptamine DB13990
0.5923 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.5794 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5778 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.5763 Varespladib DB11909
0.5679 Piromelatine DB12288
0.5676 Oxypertine DB13403
0.5667 Varespladib methyl DB05737
0.5664 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190