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ID: ALA3127013
Max Phase: Preclinical
Molecular Formula: C27H27NO5
Molecular Weight: 445.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)Cc1ccccc1
Standard InChI: InChI=1S/C27H27NO5/c1-28(17-19-7-3-2-4-8-19)13-5-6-14-32-22-11-9-20(10-12-22)23-18-33-25-16-21(29)15-24(30)26(25)27(23)31/h2-4,7-12,15-16,18,29-30H,5-6,13-14,17H2,1H3
Standard InChI Key: MZIPJOKXAVMGNS-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Associated Targets(non-human)
Butyrylcholinesterase 745 Activities
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Acetylcholinesterase 12221 Activities
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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: 445.52 | Molecular Weight (Monoisotopic): 445.1889 | AlogP: 5.16 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.14 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.55 | CX Basic pKa: 9.45 | CX LogP: 4.06 | CX LogD: 4.10 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.35 | 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):