iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 497

Identifiers

  • Canonical SMILES: 
    Oc1c(Cl)cc(Cl)cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1ccc(cc1)C(=O)N[C@H]1C[C@@H]1c1ccccc1
  • IUPAC name: 
    4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]benzamide
  • InChi: 
    InChI=1S/C30H25Cl2FN2O4S/c31-23-14-26(32)29(36)28(15-23)40(38,39)35(18-20-8-12-24(33)13-9-20)17-19-6-10-22(11-7-19)30(37)34-27-16-25(27)21-4-2-1-3-5-21/h1-15,25,27,36H,16-18H2,(H,34,37)/t25-,27+/m1/s1
  • InChiKey: 
    ZIZYQNAEKNJPSR-VPUSJEBWSA-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. 143

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.43 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 598.09 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 6.56
TPSA 86.71
RB 8
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 143 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.43
WO2009152082 143 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.35
Ta Structure Name Drugbank ID
0.5497 Glyburide DB01016
0.5146 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.5098 N-[2-(1h-Indol-5-Yl)-Butyl]-4-Sulfamoyl-Benzamide DB03596
0.4964 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4948 Repinotan DB06506
0.4933 Saredutant DB06660
0.4774 Osanetant DB04872
0.4754 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid DB03207
0.4695 PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE DB07710
0.4651 Evatanepag DB12022
0.4650 Avagacestat DB11893
0.4630 Vidupiprant DB12272
0.4604 4-Sulfonamide-[1-(4-Aminobutane)]Benzamide DB03697
0.4599 ABT-639 DB15055
0.4598 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide DB02429