Compound 690
Identifiers
- Canonical SMILES:
Oc1c(O)c(cc(C(=O)c2cccc3ccccc23)c1O)C(=O)c1ccc(Oc2ccccc2)cc1
- IUPAC name:
(4-phenoxyphenyl)-[2,3,4-trihydroxy-5-(naphthalene-1-carbonyl)phenyl]methanone
- InChi:
InChI=1S/C30H20O6/c31-26(19-13-15-21(16-14-19)36-20-9-2-1-3-10-20)24-17-25(29(34)30(35)28(24)33)27(32)23-12-6-8-18-7-4-5-11-22(18)23/h1-17,33-35H
- InChiKey:
PZNPHSABNYIWKY-UHFFFAOYSA-N
External links
 24801008 |
 CHEMBL259034 |
 23326308 |
External search
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Bibliography (1)
| Publication | Name |
|---|---|
| Tang G, Nikolovska-Coleska Z, Qiu S, Yang CY, Guo J, Wang S. . Acylpyrogallols as inhibitors of antiapoptotic Bcl-2 proteins. Journal of medicinal chemistry. | 8 |
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 2 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| BCL2-Like / BAX | 6.54 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 476.13 g/mol | |||
| HBA | 6 | |||
| HBD | 3 | |||
| HBA + HBD | 9 | |||
| AlogP | 7.77 | |||
| TPSA | 104.06 | |||
| 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 | 2 | 0 | 0 | 0 |
Pharmacological data
| Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
|---|---|---|---|---|---|---|---|---|
| 18237106 | 8 | BCL2 P10415 |
|
Biochemical assay | ELISA | pIC50 (half maximal inhibitory concentration, -log10) | 6.54 | |
| 18237106 | 8 | MCL1 Q07820 |
|
Biochemical assay | Fluorescence Polarization | pIC50 (half maximal inhibitory concentration, -log10) | 5.92 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.7164 | Oxybenzone | DB01428 | |
| 0.7059 | Dioxybenzone | DB11221 | |
| 0.6389 | Hypericin | DB13014 | |
| 0.6296 | Emodin | DB07715 | |
| 0.6000 | Apocynin | DB12618 | |
| 0.5823 | Quinalizarin | DB08660 | |
| 0.5610 | GC-24 | DB03788 | |
| 0.5556 | Fluorescin | DB07764 | |
| 0.5488 | Sobetirome | DB07425 | |
| 0.5464 | LY-2300559 | DB13016 | |
| 0.5454 | 4,4'-Dihydroxybenzophenone | DB07635 | |
| 0.5393 | Rhein | DB13174 | |
| 0.5385 | Dantron | DB04816 | |
| 0.5303 | 2,2-bis(4-hydroxy-3-tert-butylphenyl)propane | DB13008 | |
| 0.5281 | Rheinanthrone | DB13175 |