iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 272

Identifiers

  • Canonical SMILES: 
    COc1ccc(c(CN2CCC(CC2)N2CCc3c(C2)ncnc3NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)c1)-c1ccc(Cl)cc1
  • IUPAC name: 
    N-[7-[1-[[2-(4-chlorophenyl)-5-methoxyphenyl]methyl]piperidin-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/C45H51ClF3N7O5S3/c1-54(2)21-17-34(29-62-37-7-5-4-6-8-37)52-41-16-14-38(26-43(41)63(57,58)45(47,48)49)64(59,60)53-44-40-20-24-56(28-42(40)50-30-51-44)35-18-22-55(23-19-35)27-32-25-36(61-3)13-15-39(32)31-9-11-33(46)12-10-31/h4-16,25-26,30,34-35,52H,17-24,27-29H2,1-3H3,(H,50,51,53)/t34-/m1/s1
  • InChiKey: 
    SEIDCGVQBYNKNC-UUWRZZSWSA-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. 36

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.47 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 957.28 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 6.63
TPSA 137.07
RB 17
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 36 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.47
Ta Structure Name Drugbank ID
0.4800 Navitoclax DB12340
0.3831 GDC-0349 DB13072
0.3761 Presatovir DB12165
0.3742 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
0.3711 Sulfaisodimidine DB13283
0.3654 Nemorexant DB15031
0.3639 Anatibant DB05038
0.3639 Quinupristin DB01369
0.3628 Ceritinib DB09063
0.3619 Sulfametomidine DB13485
0.3614 Elobixibat DB12486
0.3591 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3576 Elismetrep DB15287
0.3575 Lenacapavir DB15673
0.3573 Nelivaptan DB12643