iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1354

Identifiers

  • Canonical SMILES: 
    Cc1ccc(cc1)S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cc(CNS(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc(c1)-c1ccc(F)cc1
  • InChi: 
    InChI=1S/C34H28Cl2F2N2O5S2/c1-22-2-12-31(13-3-22)47(44,45)40(20-23-4-8-29(37)9-5-23)21-25-14-24(15-27(16-25)26-6-10-30(38)11-7-26)19-39-46(42,43)33-18-28(35)17-32(36)34(33)41/h2-18,39,41H,19-21H2,1H3
  • InChiKey: 
    LVCRHVFSAGNIEE-UHFFFAOYSA-N

External links


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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. 13

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 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 716.08 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 8.38
TPSA 103.78
RB 9
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 13 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.70
WO2009152082 13 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.52
Ta Structure Name Drugbank ID
0.5862 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4672 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.4531 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.4531 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.4453 Sulfabenzamide DB09355
0.4444 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide DB02069
0.4424 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4419 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide DB02861
0.4419 Saccharin DB12418
0.4393 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid DB03207
0.4375 N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide DB03844
0.4361 4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide DB04549
0.4328 N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide DB02610
0.4286 N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE DB04588
0.4275 4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide DB03039