iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 734

Identifiers

  • Canonical SMILES: 
    FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C46H51ClF3N7O5S3/c47-35-12-10-33(11-13-35)40-9-5-4-6-34(40)29-56-21-17-37(18-22-56)57-23-19-41-43(30-57)51-32-52-45(41)54-65(60,61)39-14-15-42(44(28-39)64(58,59)46(48,49)50)53-36(16-20-55-24-26-62-27-25-55)31-63-38-7-2-1-3-8-38/h1-15,28,32,36-37,53H,16-27,29-31H2,(H,51,52,54)/t36-/m1/s1
  • InChiKey: 
    JDBVJFFIOIPKTL-PSXMRANNSA-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. 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.84 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 969.28 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 6.37
TPSA 137.07
RB 16
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 9 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.84
Ta Structure Name Drugbank ID
0.5256 Navitoclax DB12340
0.4271 GDC-0349 DB13072
0.3894 Quinupristin DB01369
0.3851 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
0.3785 Sulfaisodimidine DB13283
0.3695 Presatovir DB12165
0.3652 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3648 Omidenepag isopropyl DB15071
0.3636 CH-5132799 DB13051
0.3620 Bleomycin DB00290
0.3598 Sparsentan DB12548
0.3579 Talotrexin DB06178
0.3546 Elobixibat DB12486
0.3534 Sulfametomidine DB13485
0.3510 Satavaptan DB14923