| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4527030
Max Phase: Preclinical
Molecular Formula: C20H19BrO6
Molecular Weight: 435.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCc1c(O)cc(O)c(C=O)c1C(=O)c1c(O)cc(C)c(Br)c1O
Standard InChI: InChI=1S/C20H19BrO6/c1-9(2)4-5-11-13(23)7-14(24)12(8-22)16(11)19(26)17-15(25)6-10(3)18(21)20(17)27/h4,6-8,23-25,27H,5H2,1-3H3
Standard InChI Key: XQQMKKZSDZTYML-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity mitogen-activated protein kinase kinase; MEK1/2 426 Activities
PANC-1 6144 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 435.27 | Molecular Weight (Monoisotopic): 434.0365 | AlogP: 4.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.06 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.94 | CX Basic pKa: | CX LogP: 6.89 | CX LogD: 4.63 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: 1.69 |
References
| 1. Wang W, Park C, Oh E, Sung Y, Lee J, Park KH, Kang H.. (2019) Benzophenone Compounds, from a Marine-Derived Strain of the Fungus Pestalotiopsis neglecta, Inhibit Proliferation of Pancreatic Cancer Cells by Targeting the MEK/ERK Pathway., 82 (12): [PMID:31829592] [10.1021/acs.jnatprod.9b00646] |
Source
Source(1):