iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 213

Identifiers

  • Canonical SMILES: 
    CC(C)(C)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C51H68ClN7O5S3/c1-50(2,3)66(60,61)48-31-43(15-16-46(48)55-40(18-23-57-27-29-64-30-28-57)35-65-42-9-7-6-8-10-42)67(62,63)56-49-44-21-26-59(34-47(44)53-36-54-49)41-19-24-58(25-20-41)33-38-17-22-51(4,5)32-45(38)37-11-13-39(52)14-12-37/h6-16,31,36,40-41,55H,17-30,32-35H2,1-5H3,(H,53,54,56)/t40-/m1/s1
  • InChiKey: 
    DJSNNNJGIIDYTC-RRHRGVEJSA-N

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External search

Bibliography (1)

Publication Name
Karen Miller-Moslin, Bakary-Barry Toure, Michael Scott Visser, Naeem Yusuff, Novartis Ag. . Sulfonamides as inhibitors of bcl-2 family proteins for the treatment of cancer None. 16

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.39 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 989.41 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 6.34
TPSA 137.07
RB 16
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2011029842 16 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.39
Ta Structure Name Drugbank ID
0.6246 Navitoclax DB12340
0.4198 Venetoclax DB11581
0.3882 GDC-0349 DB13072
0.3844 Quinupristin DB01369
0.3810 Henatinib DB13019
0.3733 Presatovir DB12165
0.3717 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE DB08039
0.3645 Vintafolide DB05168
0.3619 Vinpocetine DB12131
0.3601 Lurbinectedin DB12674
0.3596 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol DB08448
0.3593 Bleomycin DB00290
0.3560 TMC-647055 DB11822
0.3557 Satavaptan DB14923
0.3529 Sparsentan DB12548