Compound 1
Identifiers
- Canonical SMILES:
CC(C)C(=O)c1cc(C(=O)c2ccc(Oc3ccccc3)cc2)c(O)c(O)c1O
- IUPAC name:
2-methyl-1-[2,3,4-trihydroxy-5-(4-phenoxybenzoyl)phenyl]propan-1-one
- InChi:
InChI=1S/C23H20O6/c1-13(2)19(24)17-12-18(22(27)23(28)21(17)26)20(25)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-13,26-28H,1-2H3
- InChiKey:
CVVQMBDTMYUWTR-UHFFFAOYSA-N
External links
 24801007 |
 CHEMBL259033 |
 23326307 |
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. | 7 |
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 2 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| BCL2-Like / BAX | 5.59 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 392.13 g/mol | |||
| HBA | 6 | |||
| HBD | 3 | |||
| HBA + HBD | 9 | |||
| AlogP | 6.12 | |||
| 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 | 7 | BCL2 P10415 |
|
Biochemical assay | ELISA | pIC50 (half maximal inhibitory concentration, -log10) | 5.59 | |
| 18237106 | 7 | MCL1 Q07820 |
|
Biochemical assay | Fluorescence Polarization | pIC50 (half maximal inhibitory concentration, -log10) | 5.57 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.6486 | Oxybenzone | DB01428 | |
| 0.6400 | Dioxybenzone | DB11221 | |
| 0.6020 | LY-2300559 | DB13016 | |
| 0.5816 | Ochromycinone | DB15644 | |
| 0.5796 | Emodin | DB07715 | |
| 0.5761 | 3,6-dihydroxy-xanthene-9-propionic acid | DB01644 | |
| 0.5625 | Hypericin | DB13014 | |
| 0.5510 | {4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid | DB08078 | |
| 0.5500 | 5-PENTYL-2-PHENOXYPHENOL | DB07178 | |
| 0.5454 | Apocynin | DB12618 | |
| 0.5422 | 3-(3,4-dimethoxyphenyl)propanoic acid | DB04208 | |
| 0.5349 | Quinalizarin | DB08660 | |
| 0.5327 | Trepibutone | DB13311 | |
| 0.5309 | Phloretin | DB07810 | |
| 0.5213 | BK-MDA | DB12809 |