iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1491

Identifiers

  • Canonical SMILES: 
    Cc1cc2c(CCc3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(CCc3ccccc3)c(O)c(O)cc2c1O
  • IUPAC name: 
    3-methyl-5-(2-phenylethyl)-2-[1,6,7-trihydroxy-3-methyl-5-(2-phenylethyl)naphthalen-2-yl]naphthalene-1,6,7-triol
  • InChi: 
    InChI=1S/C38H34O6/c1-21-17-27-25(15-13-23-9-5-3-6-10-23)35(41)31(39)19-29(27)37(43)33(21)34-22(2)18-28-26(16-14-24-11-7-4-8-12-24)36(42)32(40)20-30(28)38(34)44/h3-12,17-20,39-44H,13-16H2,1-2H3
  • InChiKey: 
    BGXPXERSQBZILH-UHFFFAOYSA-N

External links


44191815
CHEMBL552735
24620663

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. 12e

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.32 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 586.24 g/mol
HBA 6
HBD 6
HBA + HBD 12
AlogP 9.88
TPSA 121.38
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 4 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19555126 12e BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.32
19555126 12e MCL1
Q07820
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.08
19555126 12e B2LA1
Q16548
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.30
19555126 12e B2CL1
Q07817
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.46
Ta Structure Name Drugbank ID
0.7324 Gossypol DB13044
0.5806 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol DB08466
0.5385 Masoprocol DB00179
0.5303 Amylmetacresol DB13908
0.5211 Xibornol DB13714
0.5082 2,5-di-tert-butylhydroquinone DB04638
0.5000 Hexestrol DB07931
0.5000 Hexylresorcinol DB11254
0.4921 Biphenyl-2,3-Diol DB02923
0.4754 t-Butylhydroquinone DB07726
0.4754 Thymol DB02513
0.4737 5-PENTYL-2-PHENOXYPHENOL DB07178
0.4712 Cannabivarin DB14736
0.4706 Guaiazulen DB13329
0.4667 Terameprocol DB12226