iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 801

Identifiers

  • Canonical SMILES: 
    CCC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C43H46ClF3N6O4S3/c1-2-8-33(28-58-35-10-4-3-5-11-35)50-39-18-17-36(25-41(39)59(54,55)43(45,46)47)60(56,57)51-42-38-21-24-53(27-40(38)48-29-49-42)34-19-22-52(23-20-34)26-31-9-6-7-12-37(31)30-13-15-32(44)16-14-30/h3-7,9-18,25,29,33-34,50H,2,8,19-24,26-28H2,1H3,(H,48,49,51)/t33-/m1/s1
  • InChiKey: 
    LLEQODVGXLRWQQ-MGBGTMOVSA-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. 43

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.62 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 898.24 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 7.84
TPSA 124.60
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 43 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 5.62
Ta Structure Name Drugbank ID
0.4762 Navitoclax DB12340
0.3958 Sulfaisodimidine DB13283
0.3946 GDC-0349 DB13072
0.3902 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
0.3794 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3735 Presatovir DB12165
0.3580 Sulfametomidine DB13485
0.3569 Quinupristin DB01369
0.3555 Sparsentan DB12548
0.3540 Elobixibat DB12486
0.3536 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3507 Tianeptine DB09289
0.3500 TAK-901 DB12756
0.3492 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3484 Gemigliptin DB12412