iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 375

Identifiers

  • Canonical SMILES: 
    COc1c(Cl)cc(CN(CCn2ccc3ccccc23)S(=O)(=O)c2cc(cc(Cl)c2O)C(=O)NCc2ccccc2)cc1-c1ccc(Cl)cc1
  • InChi: 
    InChI=1S/C38H32Cl3N3O5S/c1-49-37-31(27-11-13-30(39)14-12-27)19-26(20-33(37)41)24-44(18-17-43-16-15-28-9-5-6-10-34(28)43)50(47,48)35-22-29(21-32(40)36(35)45)38(46)42-23-25-7-3-2-4-8-25/h2-16,19-22,45H,17-18,23-24H2,1H3,(H,42,46)
  • InChiKey: 
    QMNVMPBEPOIGTL-UHFFFAOYSA-N

External links


66616535

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. 222

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 747.11 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 8.67
TPSA 100.87
RB 11
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 222 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.77
WO2009152082 222 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.52
Ta Structure Name Drugbank ID
0.4800 Anatibant DB05038
0.4516 CGS-27023 DB07556
0.4286 Zafirlukast DB00549
0.4218 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4174 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE DB07006
0.4171 Xipamide DB13803
0.4152 Avagacestat DB11893
0.4147 Fasitibant DB15646
0.4144 ABT-639 DB15055
0.4118 Taprenepag DB12623
0.4113 WAY-151693 DB02071
0.4100 ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE DB07947
0.4086 Evatanepag DB12022
0.4059 Sulpiride DB00391
0.4037 Glyburide DB01016