iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 436

Identifiers

  • Canonical SMILES: 
    Oc1c(Cl)cc(Cl)cc1S(=O)(=O)NCc1cccc(CN(Cc2ccccc2SC(F)(F)F)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
  • InChi: 
    InChI=1S/C28H21Cl4F3N2O6S3/c29-19-9-21(31)26(38)24(11-19)45(40,41)36-13-16-4-3-5-17(8-16)14-37(15-18-6-1-2-7-23(18)44-28(33,34)35)46(42,43)25-12-20(30)10-22(32)27(25)39/h1-12,36,38-39H,13-15H2
  • InChiKey: 
    USZBTZHBUOCCQI-UHFFFAOYSA-N

External links


87075791

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. 64

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.02 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 773.93 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 8.81
TPSA 124.01
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 64 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.02
WO2009152082 64 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.77
Ta Structure Name Drugbank ID
0.5812 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4496 Saccharin DB12418
0.4410 Evatanepag DB12022
0.4398 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.4311 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4308 Sulfabenzamide DB09355
0.4130 UK-390957 DB11719
0.4118 AL5927 DB03526
0.4111 CGS-27023 DB07556
0.3944 Taprenepag DB12623
0.3925 {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID DB07999
0.3906 Repinotan DB06506
0.3889 3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE DB08487
0.3812 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid DB03207
0.3810 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE DB07568