iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 34

Identifiers

  • Canonical SMILES: 
    Cc1cc(C)c(CNC(=O)c2c(O)c(O)cc3c(O)c(c(C)cc23)-c2c(C)cc3c(C(=O)NCc4c(C)cc(C)cc4C)c(O)c(O)cc3c2O)c(C)c1
  • IUPAC name: 
    2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]-N-[(2,4,6-trimethylphenyl)methyl]naphthalene-1-carboxamide
  • InChi: 
    InChI=1S/C44H44N2O8/c1-19-9-21(3)31(22(4)10-19)17-45-43(53)37-27-13-25(7)35(39(49)29(27)15-33(47)41(37)51)36-26(8)14-28-30(40(36)50)16-34(48)42(52)38(28)44(54)46-18-32-23(5)11-20(2)12-24(32)6/h9-16,47-52H,17-18H2,1-8H3,(H,45,53)(H,46,54)
  • InChiKey: 
    RBEVOAVIETWZMX-UHFFFAOYSA-N

External links


44191638
CHEMBL554545
24622209

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. 8j

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.15 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 728.31 g/mol
HBA 10
HBD 8
HBA + HBD 18
AlogP 10.78
TPSA 179.58
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 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19555126 8j BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.15
19555126 8j MCL1
Q07820
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.96
19555126 8j B2CL1
Q07817
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.10
Ta Structure Name Drugbank ID
0.5660 Onalespib DB06306
0.5591 Gossypol DB13044
0.5326 Etamivan DB08989
0.5294 Itopride DB04924
0.5273 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol DB08442
0.5238 Trimethobenzamide DB00662
0.5167 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide DB07307
0.5100 2,3,-Dihydroxybenzoylserine DB02710
0.4902 N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide DB07835
0.4841 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE DB04608
0.4737 m-Hydroxyhippuric acid DB07069
0.4725 Azapetine DB13727
0.4699 Trencam-3,2-Hopo DB04476
0.4590 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione DB07507
0.4537 N-[(1R)-1-(4-Bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide DB02880