iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1445

Identifiers

  • Canonical SMILES: 
    CCc1ccc(CCNC(=O)c2c(O)c(O)cc3c(O)c(c(C)cc23)-c2c(C)cc3c(C(=O)NCCc4ccc(CC)cc4)c(O)c(O)cc3c2O)cc1
  • IUPAC name: 
    N-[2-(4-ethylphenyl)ethyl]-6-[5-[2-(4-ethylphenyl)ethylcarbamoyl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalene-1-carboxamide
  • InChi: 
    InChI=1S/C44H44N2O8/c1-5-25-7-11-27(12-8-25)15-17-45-43(53)37-29-19-23(3)35(39(49)31(29)21-33(47)41(37)51)36-24(4)20-30-32(40(36)50)22-34(48)42(52)38(30)44(54)46-18-16-28-13-9-26(6-2)10-14-28/h7-14,19-22,47-52H,5-6,15-18H2,1-4H3,(H,45,53)(H,46,54)
  • InChiKey: 
    YZSWLOZYXMVNST-UHFFFAOYSA-N

External links


44191696
CHEMBL541496
24613627

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. 8q

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.23 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 10.20
TPSA 179.58
RB 10
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 8q BCL2
P10415
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.17
19555126 8q MCL1
Q07820
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.23
19555126 8q B2LA1
Q16548
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 5.89
19555126 8q B2CL1
Q07817
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.03
Ta Structure Name Drugbank ID
0.6042 Gossypol DB13044
0.5403 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide DB07307
0.5189 N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide DB07835
0.5143 3,4-Dihydro-5-Methyl-Isoquinolinone DB03722
0.5128 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol DB08442
0.4964 ISO-1 F-18 DB14900
0.4957 Onalespib DB06306
0.4953 2,3,-Dihydroxybenzoylserine DB02710
0.4852 Etamivan DB08989
0.4823 Talnetant DB06429
0.4793 Bezafibrate DB01393
0.4733 Firategrast DB12732
0.4722 (4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone DB03234
0.4718 Adomeglivant DB11704
0.4706 Apomorphine DB00714