| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5272625
Max Phase: Preclinical
Molecular Formula: C17H12Cl2N2O3
Molecular Weight: 363.20
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/c2nnc(-c3ccc(Cl)cc3Cl)o2)ccc1O
Standard InChI: InChI=1S/C17H12Cl2N2O3/c1-23-15-8-10(2-6-14(15)22)3-7-16-20-21-17(24-16)12-5-4-11(18)9-13(12)19/h2-9,22H,1H3/b7-3+
Standard InChI Key: XIJPSDHGQSTMMS-XVNBXDOJSA-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: 363.20 | Molecular Weight (Monoisotopic): 362.0225 | AlogP: 4.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.40 | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -0.54 |
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):