iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 623

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)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-nitrobenzenesulfonamide
  • InChi: 
    InChI=1S/C43H45ClN8O4S2/c1-49(2)21-20-34(29-57-36-9-4-3-5-10-36)47-40-19-17-37(27-42(40)52(53)54)58(55,56)48-43-39-18-16-35(26-41(39)45-30-46-43)51-24-22-50(23-25-51)28-32-8-6-7-11-38(32)31-12-14-33(44)15-13-31/h3-19,26-27,30,34,47H,20-25,28-29H2,1-2H3,(H,45,46,48)/t34-/m1/s1
  • InChiKey: 
    LLJSSTLCMHGPSB-UUWRZZSWSA-N

External links


24798804
CHEMBL1689139
26327637
HI0

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. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.15 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 836.27 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 7.56
TPSA 139.52
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
WO2008061208 1 B2CL1
Q07817
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 8.15
Ta Structure Name Drugbank ID
0.4344 Ziresovir DB15145
0.4248 Navitoclax DB12340
0.4095 Sulfacytine DB01298
0.4087 Venetoclax DB11581
0.4056 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.4028 Sulfaisodimidine DB13283
0.4026 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide DB08341
0.3954 Pilaralisib DB11772
0.3941 Dubermatinib DB15187
0.3904 N,4-Dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide DB07670
0.3901 Sulfametomidine DB13485
0.3900 ABT-639 DB15055
0.3843 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide DB07056
0.3817 SC-236 DB14059
0.3790 Sulfaphenazole DB06729