iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 355

Identifiers

  • Canonical SMILES: 
    CC[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/C45H53ClN6O4S3/c1-5-35(30-57-37-12-7-6-8-13-37)49-41-20-19-38(27-43(41)58(53,54)45(2,3)4)59(55,56)50-44-40-23-26-52(29-42(40)47-31-48-44)36-21-24-51(25-22-36)28-33-11-9-10-14-39(33)32-15-17-34(46)18-16-32/h6-20,27,31,35-36,49H,5,21-26,28-30H2,1-4H3,(H,47,48,50)/t35-/m1/s1
  • InChiKey: 
    LAJVILUTDLPADN-PGUFJCEWSA-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. 13

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 872.30 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 6.79
TPSA 124.60
RB 14
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 13 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 6.30
Ta Structure Name Drugbank ID
0.4525 Navitoclax DB12340
0.4060 Sulfaisodimidine DB13283
0.4028 GDC-0349 DB13072
0.3986 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
0.3777 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3720 Presatovir DB12165
0.3698 Sparsentan DB12548
0.3626 TAK-901 DB12756
0.3613 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3582 Tianeptine DB09289
0.3564 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3557 Sulfametomidine DB13485
0.3534 Ziresovir DB15145
0.3522 Elobixibat DB12486
0.3509 Quinethazone DB01325