iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 738

Identifiers

  • Canonical SMILES: 
    CN(CCCc1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccc(cc3C2)S(=O)(=O)NCCc2ccccc2)c(O)c(O)c1O
  • IUPAC name: 
    N-(2-phenylethyl)-2-[2,3,4-trihydroxy-5-[methyl(3-phenylpropyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
  • InChi: 
    InChI=1S/C34H37N3O8S2/c1-36(19-8-13-24-9-4-2-5-10-24)47(44,45)30-22-29(31(38)33(40)32(30)39)34(41)37-20-17-26-14-15-28(21-27(26)23-37)46(42,43)35-18-16-25-11-6-3-7-12-25/h2-7,9-12,14-15,21-22,35,38-40H,8,13,16-20,23H2,1H3
  • InChiKey: 
    MSGQUTXPOGRULO-UHFFFAOYSA-N

External links


11527635
CHEMBL376055
9702421

External search

Bibliography (1)

Publication Name
Tang G, Yang CY, Nikolovska-Coleska Z, Guo J, Qiu S, Wang R, Gao W, Wang G, Stuckey J, Krajewski K, Jiang S, Roller PP, Wang S. . Pyrogallol-based molecules as potent inhibitors of the antiapoptotic Bcl-2 proteins. Journal of medicinal chemistry. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.41 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 679.20 g/mol
HBA 11
HBD 4
HBA + HBD 15
AlogP 5.13
TPSA 164.55
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
17378545 7 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.96
17378545 7 MCL1
Q07820
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 7.41
Ta Structure Name Drugbank ID
0.5879 (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB07798
0.5469 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.5454 (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE DB07739
0.5285 Gliquidone DB01251
0.5215 Veralipride DB13523
0.5099 1,2,3,4-Tetrahydro-Isoquinoline-7-Sulfonic Acid Amide DB03468
0.5000 Sulpiride DB00391
0.4945 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB07747
0.4922 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid DB03207
0.4828 N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB08631
0.4764 (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE DB08170
0.4750 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol DB08442
0.4740 Glyburide DB01016
0.4734 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4734 N-[2-(1h-Indol-5-Yl)-Butyl]-4-Sulfamoyl-Benzamide DB03596