iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1509

Identifiers

  • Canonical SMILES: 
    CC(C)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-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
  • InChi: 
    InChI=1S/C27H30N2O6S/c1-17(2)22-15-23(25(31)26(32)24(22)30)27(33)29-13-11-19-8-9-21(14-20(19)16-29)36(34,35)28-12-10-18-6-4-3-5-7-18/h3-9,14-15,17,28,30-32H,10-13,16H2,1-2H3
  • InChiKey: 
    QDGGZDBYCDBSGQ-UHFFFAOYSA-N

External links


16204197
CHEMBL219775
17332495

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. 6

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.23 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 510.18 g/mol
HBA 8
HBD 4
HBA + HBD 12
AlogP 4.86
TPSA 127.17
RB 6
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17378545 6 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.23
Ta Structure Name Drugbank ID
0.5897 (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB07798
0.5635 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.5620 1,2,3,4-Tetrahydro-Isoquinoline-7-Sulfonic Acid Amide DB03468
0.5525 Gliquidone DB01251
0.5449 (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE DB07739
0.5250 N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB08631
0.5152 ISO-1 F-18 DB14900
0.5088 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB07747
0.5055 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid DB03207
0.4950 (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE DB08170
0.4944 Glyburide DB01016
0.4865 Onalespib DB06306
0.4702 Sulpiride DB00391
0.4611 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid DB03124
0.4605 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol DB08442