iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1383

Identifiers

  • Canonical SMILES: 
    OCCN(Cc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
  • IUPAC name: 
    3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-(2-hydroxyethyl)amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
  • InChi: 
    InChI=1S/C29H25Cl4FN2O6S2/c30-22-11-23(31)13-26(12-22)43(39,40)35(9-10-37)16-19-1-3-20(4-2-19)17-36(18-21-5-7-25(34)8-6-21)44(41,42)28-15-24(32)14-27(33)29(28)38/h1-8,11-15,37-38H,9-10,16-18H2
  • InChiKey: 
    YQBSFCVKPQCGKT-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. 176

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.36 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 719.99 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 6.82
TPSA 115.22
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 176 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.36
WO2009152082 176 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.32
Ta Structure Name Drugbank ID
0.6126 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4936 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.4654 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4597 Saccharin DB12418
0.4581 Evatanepag DB12022
0.4524 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid DB03207
0.4516 Sulfabenzamide DB09355
0.4500 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.4432 Avagacestat DB11893
0.4395 Sp-722 DB04503
0.4375 {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID DB07999
0.4365 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.4365 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.4274 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide DB02069
0.4252 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide DB02861