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ID: ALA3127023
Max Phase: Preclinical
Molecular Formula: C29H31NO6
Molecular Weight: 489.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CCCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1)Cc1ccccc1OC
Standard InChI: InChI=1S/C29H31NO6/c1-3-30(18-21-8-4-5-9-26(21)34-2)14-6-7-15-35-23-16-25(32)28-27(17-23)36-19-24(29(28)33)20-10-12-22(31)13-11-20/h4-5,8-13,16-17,19,31-32H,3,6-7,14-15,18H2,1-2H3
Standard InChI Key: DQSIJOCXQIJUHG-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
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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: 489.57 | Molecular Weight (Monoisotopic): 489.2151 | AlogP: 5.56 | #Rotatable Bonds: 11 |
| Polar Surface Area: 92.37 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.31 | CX Basic pKa: 8.65 | CX LogP: 4.46 | CX LogD: 4.35 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.27 | Np Likeness Score: 0.03 |
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):