iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1160

Identifiers

  • Canonical SMILES: 
    FC(F)(F)S(=O)(=O)c1cc(ccc1NCCSc1ccccc1)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C40H40ClF3N6O4S3/c41-30-12-10-28(11-13-30)34-9-5-4-6-29(34)25-49-20-16-31(17-21-49)50-22-18-35-37(26-50)46-27-47-39(35)48-57(53,54)33-14-15-36(38(24-33)56(51,52)40(42,43)44)45-19-23-55-32-7-2-1-3-8-32/h1-15,24,27,31,45H,16-23,25-26H2,(H,46,47,48)
  • InChiKey: 
    HDOYBMDOYXKFRC-UHFFFAOYSA-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. 52

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.88 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 856.19 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 6.45
TPSA 124.60
RB 13
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 52 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 5.88
Ta Structure Name Drugbank ID
0.4583 Navitoclax DB12340
0.4130 Sulfaisodimidine DB13283
0.4084 GDC-0349 DB13072
0.3943 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
0.3832 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3765 Presatovir DB12165
0.3725 Sulfametomidine DB13485
0.3661 Sparsentan DB12548
0.3633 Tianeptine DB09289
0.3630 TAK-901 DB12756
0.3616 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3566 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3561 Dubermatinib DB15187
0.3556 Talotrexin DB06178
0.3555 N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide DB01967