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ID: ALA3127009
Max Phase: Preclinical
Molecular Formula: C26H25NO5
Molecular Weight: 431.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)Cc1ccccc1
Standard InChI: InChI=1S/C26H25NO5/c1-27(16-18-6-3-2-4-7-18)12-5-13-31-21-10-8-19(9-11-21)22-17-32-24-15-20(28)14-23(29)25(24)26(22)30/h2-4,6-11,14-15,17,28-29H,5,12-13,16H2,1H3
Standard InChI Key: UULZWILQLKRCHW-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Associated Targets(non-human)
Butyrylcholinesterase 745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Acetylcholinesterase 12221 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Acetylcholinesterase 2577 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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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: 431.49 | Molecular Weight (Monoisotopic): 431.1733 | AlogP: 4.77 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.14 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.55 | CX Basic pKa: 9.02 | CX LogP: 3.57 | CX LogD: 3.59 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: 0.12 |
References
| 1. Qiang X, Sang Z, Yuan W, Li Y, Liu Q, Bai P, Shi Y, Ang W, Tan Z, Deng Y.. (2014) Design, synthesis and evaluation of genistein-O-alkylbenzylamines as potential multifunctional agents for the treatment of Alzheimer's disease., 76 [PMID:24589487] [10.1016/j.ejmech.2014.02.045] |
Source
Source(1):