iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 57

Identifiers

  • Canonical SMILES: 
    C[C@H]1C[C@H](CCN1CC1=C(CC(C)(C)CC1)c1ccc(Cl)cc1)N1CCc2c(C1)ncnc2NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F
  • InChi: 
    InChI=1S/C49H61ClF3N7O5S3/c1-34-27-39(17-21-59(34)30-36-15-19-48(2,3)29-43(36)35-9-11-37(50)12-10-35)60-22-18-42-45(31-60)54-33-55-47(42)57-68(63,64)41-13-14-44(46(28-41)67(61,62)49(51,52)53)56-38(16-20-58-23-25-65-26-24-58)32-66-40-7-5-4-6-8-40/h4-14,28,33-34,38-39,56H,15-27,29-32H2,1-3H3,(H,54,55,57)/t34-,38+,39-/m0/s1
  • InChiKey: 
    FVPJABXVEBVSTQ-ZFKVFEFPSA-N

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. 27

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.69 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 1015.35 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 7.32
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 27 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.69
Ta Structure Name Drugbank ID
0.6557 Navitoclax DB12340
0.4316 Venetoclax DB11581
0.3889 Quinupristin DB01369
0.3855 Henatinib DB13019
0.3846 GDC-0349 DB13072
0.3740 Presatovir DB12165
0.3724 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE DB08039
0.3705 Vintafolide DB05168
0.3607 Lurbinectedin DB12674
0.3603 TMC-647055 DB11822
0.3589 Vinpocetine DB12131
0.3570 Bleomycin DB00290
0.3566 Satavaptan DB14923
0.3565 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol DB08448
0.3546 Deacetoxyvinzolidine DB02868