iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 215

Identifiers

  • Canonical SMILES: 
    Cc1cc2c(C(=O)NCCc3cccc(Cl)c3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCCc3cccc(Cl)c3)c(O)c(O)cc2c1O
  • IUPAC name: 
    N-[2-(3-chlorophenyl)ethyl]-6-[5-[2-(3-chlorophenyl)ethylcarbamoyl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalene-1-carboxamide
  • InChi: 
    InChI=1S/C40H34Cl2N2O8/c1-19-13-25-27(17-29(45)37(49)33(25)39(51)43-11-9-21-5-3-7-23(41)15-21)35(47)31(19)32-20(2)14-26-28(36(32)48)18-30(46)38(50)34(26)40(52)44-12-10-22-6-4-8-24(42)16-22/h3-8,13-18,45-50H,9-12H2,1-2H3,(H,43,51)(H,44,52)
  • InChiKey: 
    FTGGNSWNSSLDSL-UHFFFAOYSA-N

External links


44191246
CHEMBL553474
24620139

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. 8p

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.49 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 740.17 g/mol
HBA 10
HBD 8
HBA + HBD 18
AlogP 9.49
TPSA 179.58
RB 8
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 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19555126 8p BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.36
19555126 8p MCL1
Q07820
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.49
19555126 8p B2CL1
Q07817
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.20
Ta Structure Name Drugbank ID
0.5524 Gossypol DB13044
0.5161 Bezafibrate DB01393
0.5038 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide DB07307
0.4884 Saredutant DB06660
0.4825 2,3,-Dihydroxybenzoylserine DB02710
0.4812 Osanetant DB04872
0.4783 N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide DB07835
0.4762 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol DB08442
0.4755 Eticlopride DB15492
0.4737 3,4-Dihydro-5-Methyl-Isoquinolinone DB03722
0.4730 Talnetant DB06429
0.4658 ISO-1 F-18 DB14900
0.4650 Firategrast DB12732
0.4603 Onalespib DB06306
0.4493 Raclopride DB12518