iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 469

Identifiers

  • Canonical SMILES: 
    CC#CCOc1ccccc1CN1CCC(CC1)N1CCc2c(C1)ncnc2NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F
  • InChi: 
    InChI=1S/C42H50F3N7O5S3/c1-4-5-25-57-39-14-10-9-11-31(39)27-51-22-18-33(19-23-51)52-24-20-36-38(28-52)46-30-47-41(36)49-60(55,56)35-15-16-37(40(26-35)59(53,54)42(43,44)45)48-32(17-21-50(2)3)29-58-34-12-7-6-8-13-34/h6-16,26,30,32-33,48H,17-25,27-29H2,1-3H3,(H,46,47,49)/t32-/m1/s1
  • InChiKey: 
    OETYXJFKJCPCRN-JGCGQSQUSA-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. 46

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.75 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 885.30 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 5.25
TPSA 137.07
RB 18
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 46 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 5.75
Ta Structure Name Drugbank ID
0.4648 Navitoclax DB12340
0.3740 Sulfaisodimidine DB13283
0.3722 GDC-0349 DB13072
0.3623 Presatovir DB12165
0.3596 Sulfametomidine DB13485
0.3586 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE DB06899
0.3554 Elobixibat DB12486
0.3543 Quinupristin DB01369
0.3518 Nelivaptan DB12643
0.3513 Elismetrep DB15287
0.3481 GLPG-0187 DB12297
0.3474 Ceritinib DB09063
0.3470 Bosentan DB00559
0.3450 PF-232798 DB14813
0.3433 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800