iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 681

Identifiers

  • Canonical SMILES: 
    CC(C)CN(Cc1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc(Oc2ccc(F)cc2)c1)S(=O)(=O)c1ccc(C)cc1
  • IUPAC name: 
    3,5-dichloro-N-[[3-(4-fluorophenoxy)-5-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
  • InChi: 
    InChI=1S/C38H36Cl2F2N2O6S2/c1-25(2)21-43(51(46,47)35-14-4-26(3)5-15-35)23-28-16-29(18-34(17-28)50-33-12-10-32(42)11-13-33)24-44(22-27-6-8-31(41)9-7-27)52(48,49)37-20-30(39)19-36(40)38(37)45/h4-20,25,45H,21-24H2,1-3H3
  • InChiKey: 
    JKFIWXNQQWRMDC-UHFFFAOYSA-N

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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. 8

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 8.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 788.14 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 9.70
TPSA 104.22
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 8 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 8.00
WO2009152082 8 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.40
Ta Structure Name Drugbank ID
0.5152 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4880 Evatanepag DB12022
0.4527 Vidupiprant DB12272
0.4500 (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE DB08170
0.4483 Elsulfavirine DB14929
0.4462 CGS-27023 DB07556
0.4444 Glyburide DB01016
0.4350 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4301 Taprenepag DB12623
0.4242 Repinotan DB06506
0.4187 Avagacestat DB11893
0.4130 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429
0.4096 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid DB03207
0.4085 AL5927 DB03526
0.4028 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide DB04180