iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1145

Identifiers

  • Canonical SMILES: 
    CC(C)c1cc(C(=O)N2CCc3ccccc3C2)c(O)c(O)c1O
  • IUPAC name: 
    3,4-dihydro-1H-isoquinolin-2-yl-(2,3,4-trihydroxy-5-propan-2-ylphenyl)methanone
  • InChi: 
    InChI=1S/C19H21NO4/c1-11(2)14-9-15(17(22)18(23)16(14)21)19(24)20-8-7-12-5-3-4-6-13(12)10-20/h3-6,9,11,21-23H,7-8,10H2,1-2H3
  • InChiKey: 
    BHMAXGYZHGTXAG-UHFFFAOYSA-N

External links


16204196
CHEMBL220055
17332494

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. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.51 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 327.15 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 4.02
TPSA 81.00
RB 2
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 5 BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.51
Ta Structure Name Drugbank ID
0.6792 Onalespib DB06306
0.6774 ISO-1 F-18 DB14900
0.6531 3,4-Dihydro-5-Methyl-Isoquinolinone DB03722
0.6216 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol DB08442
0.5833 (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE DB07064
0.5574 Tetrahydropalmatine DB12093
0.5505 Higenamine DB12779
0.5420 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID DB07663
0.5149 Palonosetron DB00377
0.5124 Tretoquinol DB13692
0.5093 2,3,-Dihydroxybenzoylserine DB02710
0.4964 Fallypride DB15167
0.4964 Tubocurarine DB01199
0.4964 Metocurine DB01336
0.4964 Eticlopride DB15492