iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 814

Identifiers

  • Canonical SMILES: 
    C[C@H]1C[C@H](CCN1Cc1ccccc1-c1ccc(Cl)cc1)N1CCc2c(C1)ncnc2NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F
  • IUPAC name: 
    N-[7-[(2S)-1-[[2-(4-chlorophenyl)phenyl]methyl]-2-methylpiperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
  • InChi: 
    InChI=1S/C45H51ClF3N7O4S3/c1-31-25-36(20-23-55(31)27-33-9-7-8-12-39(33)32-13-15-34(46)16-14-32)56-24-21-40-42(28-56)50-30-51-44(40)53-63(59,60)38-17-18-41(43(26-38)62(57,58)45(47,48)49)52-35(19-22-54(2)3)29-61-37-10-5-4-6-11-37/h4-18,26,30-31,35-36,52H,19-25,27-29H2,1-3H3,(H,50,51,53)/t31-,35+,36-/m0/s1
  • InChiKey: 
    ZWWWHJCPYOPUEX-NUHNATIRSA-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. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 941.28 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 7.07
TPSA 127.84
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 4 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.66
Ta Structure Name Drugbank ID
0.5000 Navitoclax DB12340
0.3910 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
0.3910 Sulfaisodimidine DB13283
0.3906 GDC-0349 DB13072
0.3784 Presatovir DB12165
0.3754 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3658 Quinupristin DB01369
0.3602 Sparsentan DB12548
0.3564 Tianeptine DB09289
0.3546 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3538 Sulfametomidine DB13485
0.3502 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3494 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
0.3487 PF-232798 DB14813
0.3466 Elobixibat DB12486