iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1574

Identifiers

  • Canonical SMILES: 
    Cc1cc2c(C(=O)NC3Cc4ccccc4C3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC3Cc4ccccc4C3)c(O)c(O)cc2c1O
  • IUPAC name: 
    N-(2,3-dihydro-1H-inden-2-yl)-6-[5-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalene-1-carboxamide
  • InChi: 
    InChI=1S/C42H36N2O8/c1-19-11-27-29(17-31(45)39(49)35(27)41(51)43-25-13-21-7-3-4-8-22(21)14-25)37(47)33(19)34-20(2)12-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-26-15-23-9-5-6-10-24(23)16-26/h3-12,17-18,25-26,45-50H,13-16H2,1-2H3,(H,43,51)(H,44,52)
  • InChiKey: 
    IYKAYCYVRWTIHM-UHFFFAOYSA-N

External links


44191750
CHEMBL541427
24614007

External search

Bibliography (1)

Publication Name
Wei J, Kitada S, Rega MF, Stebbins JL, Zhai D, Cellitti J, Yuan H, Emdadi A, Dahl R, Zhang Z, Yang L, Reed JC, Pellecchia M. . Apogossypol derivatives as pan-active inhibitors of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. Journal of medicinal chemistry. 8s

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
4 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.46 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 696.25 g/mol
HBA 10
HBD 8
HBA + HBD 18
AlogP 8.48
TPSA 179.58
RB 4
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 4 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19555126 8s BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.15
19555126 8s MCL1
Q07820
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.46
19555126 8s B2LA1
Q16548
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.17
19555126 8s B2CL1
Q07817
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.07
Ta Structure Name Drugbank ID
0.5583 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol DB08442
0.5327 Gossypol DB13044
0.5108 Apomorphine DB00714
0.5089 3,4-Dihydro-5-Methyl-Isoquinolinone DB03722
0.5035 ISO-1 F-18 DB14900
0.5000 Talnetant DB06429
0.5000 N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE DB07123
0.5000 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide DB07307
0.4964 GSK-1521498 DB12886
0.4915 Higenamine DB12779
0.4903 Firategrast DB12732
0.4898 Adomeglivant DB11704
0.4870 N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide DB07835
0.4702 Tetrahydropalmatine DB12093
0.4682 Labetalol DB00598