iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1419

Identifiers

  • Canonical SMILES: 
    CC(C)CN(Cc1ccc(CN(CC(C)C)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1O
  • IUPAC name: 
    3,5-dichloro-N-[[4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide
  • InChi: 
    InChI=1S/C28H32Cl4N2O6S2/c1-17(2)13-33(41(37,38)25-11-21(29)9-23(31)27(25)35)15-19-5-7-20(8-6-19)16-34(14-18(3)4)42(39,40)26-12-22(30)10-24(32)28(26)36/h5-12,17-18,35-36H,13-16H2,1-4H3
  • InChiKey: 
    HAGVRVMCIASZFU-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. 97

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 696.05 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 7.83
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 97 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.96
WO2009152082 97 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.6602 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.5203 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4932 Evatanepag DB12022
0.4914 Saccharin DB12418
0.4828 Sulfabenzamide DB09355
0.4741 Probenecid DB01032
0.4716 Avagacestat DB11893
0.4634 CGS-27023 DB07556
0.4595 N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide DB04513
0.4568 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid DB03207
0.4516 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.4437 Sp-722 DB04503
0.4406 N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB08631
0.4400 SB-269970 DB13988
0.4384 (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB07798