iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1506

Identifiers

  • Canonical SMILES: 
    CN(C)CCOc1ccc(CN(Cc2cccc(CNS(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
  • InChi: 
    InChI=1S/C31H31Cl4N3O7S2/c1-37(2)10-11-45-25-8-6-20(7-9-25)18-38(47(43,44)29-16-24(33)14-27(35)31(29)40)19-22-5-3-4-21(12-22)17-36-46(41,42)28-15-23(32)13-26(34)30(28)39/h3-9,12-16,36,39-40H,10-11,17-19H2,1-2H3
  • InChiKey: 
    LWLJNLBPAASNIS-UHFFFAOYSA-N

External links


168317962

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. 61

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 761.04 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP 5.18
TPSA 136.48
RB 12
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 61 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.30
WO2009152082 61 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.99
Ta Structure Name Drugbank ID
0.5913 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4935 Evatanepag DB12022
0.4861 AL5927 DB03526
0.4641 Repinotan DB06506
0.4453 Saccharin DB12418
0.4451 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.4375 Sulfabenzamide DB09355
0.4364 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4348 Sivelestat DB12863
0.4310 Taprenepag DB12623
0.4286 Tamsulosin DB00706
0.4248 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE DB07944
0.4237 CGS-27023 DB07556
0.4128 Glyburide DB01016
0.4108 N-[(4-methoxyphenyl)sulfonyl]-D-alanine DB08599