iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1425

Identifiers

  • Canonical SMILES: 
    Oc1c(Cl)cc(Cl)cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cccc(c1)S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cc(Cl)cc(Cl)c1
  • IUPAC name: 
    3,5-dichloro-N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
  • InChi: 
    InChI=1S/C34H26Cl4F2N2O5S2/c35-26-12-25(13-27(36)15-26)21-41(18-22-4-8-29(39)9-5-22)48(44,45)31-3-1-2-24(14-31)20-42(19-23-6-10-30(40)11-7-23)49(46,47)33-17-28(37)16-32(38)34(33)43/h1-17,43H,18-21H2
  • InChiKey: 
    KZIVBWWTDLTJFU-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. 94

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.22 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 784.00 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 9.38
TPSA 94.99
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 94 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.22
WO2009152082 94 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.22
Ta Structure Name Drugbank ID
0.6071 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4904 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4677 Saccharin DB12418
0.4597 Sulfabenzamide DB09355
0.4527 N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB08631
0.4463 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.4367 Evatanepag DB12022
0.4331 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180
0.4331 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide DB02861
0.4331 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide DB02221
0.4312 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB07747
0.4275 4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide DB04549
0.4255 Avagacestat DB11893
0.4253 ABT-639 DB15055
0.4242 N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide DB02610