iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1594

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1C(F)(F)F)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C44H49ClF3N7O2S2/c1-53(2)22-18-34(29-58-36-9-4-3-5-10-36)51-41-17-16-37(26-40(41)44(46,47)48)59(56,57)52-43-39-21-25-55(28-42(39)49-30-50-43)35-19-23-54(24-20-35)27-32-8-6-7-11-38(32)31-12-14-33(45)15-13-31/h3-17,26,30,34-35,51H,18-25,27-29H2,1-2H3,(H,49,50,52)/t34-/m1/s1
  • InChiKey: 
    MOTWHKWWKFDYOW-UUWRZZSWSA-N

External links


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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. 53

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.18 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 863.30 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 6.29
TPSA 93.70
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 53 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.18
Ta Structure Name Drugbank ID
0.4161 GDC-0349 DB13072
0.4154 Navitoclax DB12340
0.4103 Sulfaisodimidine DB13283
0.3877 Presatovir DB12165
0.3808 Quinethazone DB01325
0.3790 PF-03814735 DB13059
0.3776 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
0.3714 N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB08631
0.3693 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3687 Sparsentan DB12548
0.3674 PF-232798 DB14813
0.3672 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB07747
0.3643 Gemigliptin DB12412
0.3617 Tianeptine DB09289
0.3613 TAK-901 DB12756