| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5268805
Max Phase: Preclinical
Molecular Formula: C25H14ClF3N2O3
Molecular Weight: 482.85
Associated Items:
Representations
Canonical SMILES: O=c1c(/C=N/Nc2ccc(C(F)(F)F)cc2)coc2cc3oc(-c4cccc(Cl)c4)cc3cc12
Standard InChI: InChI=1S/C25H14ClF3N2O3/c26-18-3-1-2-14(8-18)21-10-15-9-20-23(11-22(15)34-21)33-13-16(24(20)32)12-30-31-19-6-4-17(5-7-19)25(27,28)29/h1-13,31H/b30-12+
Standard InChI Key: NPIPNWVXYISVFC-PNQUVVCRSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
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: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 482.85 | Molecular Weight (Monoisotopic): 482.0645 | AlogP: 7.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.75 | CX LogP: 6.42 | CX LogD: 6.42 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: -0.86 |
References
| 1. 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):