iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 129

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
  • IUPAC name: 
    N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
  • InChi: 
    InChI=1S/C44H45ClF3N7O4S3/c1-53(2)21-20-34(29-60-36-9-4-3-5-10-36)51-40-19-17-37(27-42(40)61(56,57)44(46,47)48)62(58,59)52-43-39-18-16-35(26-41(39)49-30-50-43)55-24-22-54(23-25-55)28-32-8-6-7-11-38(32)31-12-14-33(45)15-13-31/h3-19,26-27,30,34,51H,20-25,28-29H2,1-2H3,(H,49,50,52)/t34-/m1/s1
  • InChiKey: 
    HXYGJHGNMRUJCS-UUWRZZSWSA-N

External links


51354615
CHEMBL1689141
26393543

External search

Bibliography (1)

Publication Name
Jonathan Bayldon Baell, Guillaume Laurent Lessene, Brad Edmund Sleebs, Wayne J Fairbrother, John A Flygare, Michael F T Koehler, Genentech Inc, Inst Medical W & E Hall, Jonathan Bayldon Baell, Guillaume Laurent Lessene, Brad Edmund Sleebs, Wayne J Fairbrother, John A Flygare, Michael F T Koehler. . Arylsulfonamide compounds None. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.22 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 923.23 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 7.82
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
WO2008061208 2 B2CL1
Q07817
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 8.22
Ta Structure Name Drugbank ID
0.5355 Navitoclax DB12340
0.4223 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.4115 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
0.4111 Ziresovir DB15145
0.3942 Dubermatinib DB15187
0.3846 N,4-Dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide DB07670
0.3843 Sulfametomidine DB13485
0.3836 Sulfaisodimidine DB13283
0.3836 Sulfacytine DB01298
0.3792 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide DB08341
0.3790 ABT-639 DB15055
0.3733 Sulfaphenazole DB06729
0.3710 SC-236 DB14059
0.3695 Elobixibat DB12486
0.3691 Sulfamazone DB13556