iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1409

Identifiers

  • Canonical SMILES: 
    OCCCNC(=O)c1cc(Cl)c(O)c(c1)S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cccc(c1)-c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C30H27Cl2FN2O5S/c31-25-9-7-22(8-10-25)23-4-1-3-21(15-23)19-35(18-20-5-11-26(33)12-6-20)41(39,40)28-17-24(16-27(32)29(28)37)30(38)34-13-2-14-36/h1,3-12,15-17,36-37H,2,13-14,18-19H2,(H,34,38)
  • InChiKey: 
    XFCKBGXIOAWEFT-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. 213

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.91 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 616.10 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 5.61
TPSA 106.94
RB 10
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 213 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.91
WO2009152082 213 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.57
Ta Structure Name Drugbank ID
0.5765 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4821 Clorexolone DB13617
0.4759 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4688 ABT-639 DB15055
0.4472 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.4451 Xipamide DB13803
0.4381 Avagacestat DB11893
0.4316 Quinethazone DB01325
0.4315 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.4271 Glyburide DB01016
0.4269 Clopamide DB13792
0.4260 N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE DB07963
0.4255 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.4238 Sulfabenzamide DB09355
0.4237 Sulpiride DB00391