iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 374

Identifiers

  • Canonical SMILES: 
    Oc1c(Cl)cc(Cl)cc1S(=O)(=O)N(Cc1ccc(cc1)-c1ccccc1)Cc1cccc(CNS(=O)(=O)c2ccc(cc2)C#N)c1
  • InChi: 
    InChI=1S/C34H27Cl2N3O5S2/c35-30-18-32(36)34(40)33(19-30)46(43,44)39(22-25-9-13-29(14-10-25)28-7-2-1-3-8-28)23-27-6-4-5-26(17-27)21-38-45(41,42)31-15-11-24(20-37)12-16-31/h1-19,38,40H,21-23H2
  • InChiKey: 
    NSIWNCVWKFYMMX-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. 4

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 691.08 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 7.44
TPSA 127.57
RB 9
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 4 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.22
WO2009152082 4 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 7.22
Ta Structure Name Drugbank ID
0.5862 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide DB07115
0.4691 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4453 Sulfabenzamide DB09355
0.4419 Saccharin DB12418
0.4393 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid DB03207
0.4371 N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE DB04588
0.4348 Evatanepag DB12022
0.4252 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE DB08000
0.4145 AL5927 DB03526
0.4097 THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE) DB07363
0.4056 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide DB07162
0.4016 N-Benzyl-4-Sulfamoyl-Benzamide DB01748
0.3989 3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE DB08487
0.3961 N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE DB08270
0.3949 N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB08631