iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1011

Identifiers

  • Canonical SMILES: 
    CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(C)(C)C)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C47H56ClN7O5S3/c1-47(2,3)62(57,58)44-28-39(19-20-42(44)51-36(27-45(56)53(4)5)31-61-38-12-7-6-8-13-38)63(59,60)52-46-41-23-26-55(30-43(41)49-32-50-46)37-21-24-54(25-22-37)29-34-11-9-10-14-40(34)33-15-17-35(48)18-16-33/h6-20,28,32,36-37,51H,21-27,29-31H2,1-5H3,(H,49,50,52)/t36-/m1/s1
  • InChiKey: 
    QMBGWJUIXBDJLW-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. 22

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.12 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 929.32 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 5.27
TPSA 144.91
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 22 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.12
Ta Structure Name Drugbank ID
0.4673 Navitoclax DB12340
0.4062 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
0.4054 GDC-0349 DB13072
0.3874 Presatovir DB12165
0.3862 Sulfaisodimidine DB13283
0.3860 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3768 Sparsentan DB12548
0.3706 Quinupristin DB01369
0.3666 TAK-901 DB12756
0.3649 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3621 Tianeptine DB09289
0.3593 Talotrexin DB06178
0.3558 Elobixibat DB12486
0.3557 PF-03814735 DB13059
0.3553 Quinethazone DB01325