iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1268

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)Nc1nc(nc2CN(CCc12)C1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1)C(F)(F)F
  • IUPAC name: 
    N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
  • InChi: 
    InChI=1S/C44H48ClF3N8O4S2/c1-53(2)22-18-33(29-61-35-9-4-3-5-10-35)49-39-17-16-36(26-41(39)56(57)58)62(59,60)52-42-38-21-25-55(28-40(38)50-43(51-42)44(46,47)48)34-19-23-54(24-20-34)27-31-8-6-7-11-37(31)30-12-14-32(45)15-13-30/h3-17,26,33-34,49H,18-25,27-29H2,1-2H3,(H,50,51,52)/t33-/m1/s1
  • InChiKey: 
    CAVGCVJHYTXBRI-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. 71

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 908.29 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 7.62
TPSA 139.52
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 71 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.70
Ta Structure Name Drugbank ID
0.4305 GDC-0349 DB13072
0.4106 Sulfaisodimidine DB13283
0.3988 Navitoclax DB12340
0.3887 Presatovir DB12165
0.3759 Gemigliptin DB12412
0.3725 Tasosartan DB01349
0.3674 Bleomycin DB00290
0.3667 PF-03814735 DB13059
0.3654 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
0.3636 Lenacapavir DB15673
0.3626 Sparsentan DB12548
0.3624 CH-5132799 DB13051
0.3602 Venetoclax DB11581
0.3576 BMS-919373 DB15047
0.3563 Quinupristin DB01369