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ID: ALA3127011
Max Phase: Preclinical
Molecular Formula: C27H27NO6
Molecular Weight: 461.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CN(C)CCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
Standard InChI: InChI=1S/C27H27NO6/c1-28(16-19-6-3-4-7-24(19)32-2)12-5-13-33-21-10-8-18(9-11-21)22-17-34-25-15-20(29)14-23(30)26(25)27(22)31/h3-4,6-11,14-15,17,29-30H,5,12-13,16H2,1-2H3
Standard InChI Key: TUUXAEKZCBTWQT-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: 461.51 | Molecular Weight (Monoisotopic): 461.1838 | AlogP: 4.78 | #Rotatable Bonds: 9 |
| Polar Surface Area: 92.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.54 | CX Basic pKa: 8.47 | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: 0.09 |
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):