| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4450260
Max Phase: Preclinical
Molecular Formula: C24H27NO4
Molecular Weight: 393.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2coc3cc(OCCNC4CCCCC4)ccc3c2=O)cc1
Standard InChI: InChI=1S/C24H27NO4/c1-27-19-9-7-17(8-10-19)22-16-29-23-15-20(11-12-21(23)24(22)26)28-14-13-25-18-5-3-2-4-6-18/h7-12,15-16,18,25H,2-6,13-14H2,1H3
Standard InChI Key: APLCUZRFHQDBEX-UHFFFAOYSA-N
Associated Targets(Human)
Histamine H3 receptor 10389 Activities
Associated Targets(non-human)
Butyrylcholinesterase 210 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Acetylcholinesterase 1323 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 |
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Properties
| Molecular Weight: 393.48 | Molecular Weight (Monoisotopic): 393.1940 | AlogP: 4.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 60.70 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.79 | CX LogP: 4.46 | CX LogD: 2.12 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: 0.02 |
References
| 1. Wang D, Hu M, Li X, Zhang D, Chen C, Fu J, Shao S, Shi G, Zhou Y, Wu S, Zhang T.. (2019) Design, synthesis, and evaluation of isoflavone analogs as multifunctional agents for the treatment of Alzheimer's disease., 168 [PMID:30822710] [10.1016/j.ejmech.2019.02.053] |
Source
Source(1):