iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 404

Identifiers

  • Canonical SMILES: 
    CC(C)c1c(O)c(O)c(C=O)c2c(O)c(ccc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
  • IUPAC name: 
    7-(8-formyl-1,6,7-trihydroxy-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
  • InChi: 
    InChI=1S/C29H28O8/c1-11(2)19-14-6-7-15(24(32)22(14)17(9-30)25(33)28(19)36)21-13(5)8-16-20(12(3)4)29(37)26(34)18(10-31)23(16)27(21)35/h6-12,32-37H,1-5H3
  • InChiKey: 
    NZYNYZXVRKCWAF-UHFFFAOYSA-N

External links


24847908
21258227
GO3

External search

Bibliography (1)

Publication Name
Wang G, Nikolovska-Coleska Z, Yang CY, Wang R, Tang G, Guo J, Shangary S, Qiu S, Gao W, Yang D, Meagher J, Stuckey J, Krajewski K, Jiang S, Roller PP, Abaan HO, Tomita Y, Wang S. . Structure-based design of potent small-molecule inhibitors of anti-apoptotic Bcl-2 proteins. Journal of medicinal chemistry. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.74 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 504.18 g/mol
HBA 8
HBD 6
HBA + HBD 14
AlogP 7.51
TPSA 155.52
RB 4
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
17034116 1 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.49
17034116 1 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.74
17034116 1 B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.32
Ta Structure Name Drugbank ID
0.9839 Gossypol DB13044
0.6143 Hypericin DB13014
0.5301 Emodin DB07715
0.5190 Quinalizarin DB08660
0.5082 2,5-di-tert-butylhydroquinone DB04638
0.5070 Apocynin DB12618
0.4921 Biphenyl-2,3-Diol DB02923
0.4800 Adrenalone DB13394
0.4754 t-Butylhydroquinone DB07726
0.4754 Thymol DB02513
0.4744 Dantron DB04816
0.4737 Phloretin DB07810
0.4706 Guaiazulen DB13329
0.4697 4,4'-Dihydroxybenzophenone DB07635
0.4677 Protocatechualdehyde DB11268