iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 487

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-c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C45H48ClF3N6O4S3/c1-54(2)24-22-35(29-60-37-9-4-3-5-10-37)52-41-21-20-38(27-43(41)61(56,57)45(47,48)49)62(58,59)53-44-40-23-25-55(28-42(40)50-30-51-44)36-18-12-31(13-19-36)26-33-8-6-7-11-39(33)32-14-16-34(46)17-15-32/h3-11,14-17,20-21,26-27,30,35-36,52H,12-13,18-19,22-25,28-29H2,1-2H3,(H,50,51,53)/t35-,36?/m1/s1
  • InChiKey: 
    LOXPOGRMWCDHGI-RERZGLEZSA-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. 62

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.76 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 924.25 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 8.56
TPSA 124.60
RB 15
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 62 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.76
Ta Structure Name Drugbank ID
0.5316 Navitoclax DB12340
0.3795 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
0.3721 Sulfaisodimidine DB13283
0.3690 Cyclothiazide DB00606
0.3662 GDC-0349 DB13072
0.3644 Venetoclax DB11581
0.3571 Presatovir DB12165
0.3495 Rosuvastatin DB01098
0.3493 Quinupristin DB01369
0.3444 Sparsentan DB12548
0.3421 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3383 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE DB08039
0.3383 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol DB08448
0.3382 Sulfametomidine DB13485
0.3340 Vintafolide DB05168