| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4783450
Max Phase: Preclinical
Molecular Formula: C21H22O4
Molecular Weight: 338.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1CC=C(C)C)C(=O)CC(c1ccc(O)cc1)O2
Standard InChI: InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3
Standard InChI Key: VOCGSQHKPZSIKB-UHFFFAOYSA-N
Associated Targets(Human)
ACHE Tclin Acetylcholinesterase (18204 Activities)
BACE1 Tchem Beta-secretase 1 (15641 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | 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: 338.40 | Molecular Weight (Monoisotopic): 338.1518 | AlogP: 4.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: 1.75 |
References
| 1. Choudhry N,Zhao X,Xu D,Zanin M,Chen W,Yang Z,Chen J. (2020) Chinese Therapeutic Strategy for Fighting COVID-19 and Potential Small-Molecule Inhibitors against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2)., 63 (22.0): [PMID:32845145] [10.1021/acs.jmedchem.0c00626] |
| 2. Ferreira JPS, Albuquerque HMT, Cardoso SM, Silva AMS, Silva VLM.. (2021) Dual-target compounds for Alzheimer's disease: Natural and synthetic AChE and BACE-1 dual-inhibitors and their structure-activity relationship (SAR)., 221 [PMID:33984802] [10.1016/j.ejmech.2021.113492] |
Source
Source(1):