iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1146

Identifiers

  • Canonical SMILES: 
    Cc1cc2c(C(=O)NCC3CCCCC3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC3CCCCC3)c(O)c(O)cc2c1O
  • IUPAC name: 
    N-(cyclohexylmethyl)-6-[5-(cyclohexylmethylcarbamoyl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalene-1-carboxamide
  • InChi: 
    InChI=1S/C38H44N2O8/c1-19-13-23-25(15-27(41)35(45)31(23)37(47)39-17-21-9-5-3-6-10-21)33(43)29(19)30-20(2)14-24-26(34(30)44)16-28(42)36(46)32(24)38(48)40-18-22-11-7-4-8-12-22/h13-16,21-22,41-46H,3-12,17-18H2,1-2H3,(H,39,47)(H,40,48)
  • InChiKey: 
    OQQWENIODLCZHS-UHFFFAOYSA-N

External links


44192145
CHEMBL541004
24612258

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. 8m

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.15 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 656.31 g/mol
HBA 10
HBD 8
HBA + HBD 18
AlogP 8.48
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 4 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19555126 8m BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.15
19555126 8m MCL1
Q07820
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.11
19555126 8m B2LA1
Q16548
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.70
19555126 8m B2CL1
Q07817
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.96
Ta Structure Name Drugbank ID
0.5882 N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide DB07835
0.5614 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol DB08442
0.5360 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide DB07307
0.5327 Nonivamide DB11324
0.5238 Flecainide DB01195
0.5221 Capsaicin DB06774
0.5221 Zucapsaicin DB09120
0.5210 Troxipide DB13419
0.5196 Gossypol DB13044
0.5146 N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE DB07123
0.5133 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID DB07320
0.5114 N-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide DB07834
0.5047 Aniracetam DB04599
0.4907 2,3,-Dihydroxybenzoylserine DB02710
0.4886 Valsartan DB00177