iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 165

Identifiers

  • Canonical SMILES: 
    Oc1c(Cl)cc(Cl)cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1ccc(CNS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
  • InChi: 
    InChI=1S/C27H21Cl4FN2O5S2/c28-20-9-21(29)11-24(10-20)40(36,37)33-14-17-1-3-18(4-2-17)15-34(16-19-5-7-23(32)8-6-19)41(38,39)26-13-22(30)12-25(31)27(26)35/h1-13,33,35H,14-16H2
  • InChiKey: 
    OTIKOEVECJUKND-UHFFFAOYSA-N

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External search

Bibliography (1)

Publication Name
Kyoung S. Kim, Robert M. Borzilleri, Zhen-Wei Cai, Kap-Sun Yeung, Bristol-Myers Squibb Company. . Hydroxyphenylsulfonamides as antiapoptotic bcl inhibitors None. 98

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.64 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 675.96 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 7.29
TPSA 103.78
RB 8
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2009152082 98 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.64
WO2009152082 98 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.55
Ta Structure Name Drugbank ID
0.6667 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4956 Saccharin DB12418
0.4870 Sulfabenzamide DB09355
0.4865 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.4834 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4762 Evatanepag DB12022
0.4701 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.4701 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.4609 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide DB02069
0.4576 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide DB02861
0.4530 N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide DB03844
0.4508 4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide DB04549
0.4494 Avagacestat DB11893
0.4472 N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide DB02610
0.4417 4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide DB03039