iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 110

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCC(CC1)=Cc1ccccc1
  • InChi: 
    InChI=1S/C39H45F3N6O4S3/c1-47(2)21-19-30(26-53-32-11-7-4-8-12-32)45-35-18-17-33(24-37(35)54(49,50)39(40,41)42)55(51,52)46-38-34-20-22-48(25-36(34)43-27-44-38)31-15-13-29(14-16-31)23-28-9-5-3-6-10-28/h3-12,17-18,23-24,27,30-31,45H,13-16,19-22,25-26H2,1-2H3,(H,43,44,46)/t30-,31?/m1/s1
  • InChiKey: 
    KDXMNAXJDGEAMV-PBBFAOSKSA-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. 63

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.93 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 814.26 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 6.31
TPSA 124.60
RB 14
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 63 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 5.93
Ta Structure Name Drugbank ID
0.5244 Navitoclax DB12340
0.3967 Sulfaisodimidine DB13283
0.3813 GDC-0349 DB13072
0.3767 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
0.3656 Cyclothiazide DB00606
0.3591 Sulfametomidine DB13485
0.3511 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE DB08039
0.3505 Venetoclax DB11581
0.3500 Presatovir DB12165
0.3469 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol DB08448
0.3425 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3420 Quinupristin DB01369
0.3357 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3333 Cenicriviroc DB11758
0.3333 Sparsentan DB12548