| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266941
Max Phase: Preclinical
Molecular Formula: C32H34N2O7
Molecular Weight: 558.63
Associated Items:
Representations
Canonical SMILES: COC1O[C@H](Cn2ccc(=O)[nH]c2=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
Standard InChI: InChI=1S/C32H34N2O7/c1-37-31-30(40-22-25-15-9-4-10-16-25)29(39-21-24-13-7-3-8-14-24)28(38-20-23-11-5-2-6-12-23)26(41-31)19-34-18-17-27(35)33-32(34)36/h2-18,26,28-31H,19-22H2,1H3,(H,33,35,36)/t26-,28-,29+,30-,31?/m1/s1
Standard InChI Key: HRJXVTSYMYMQPA-AIIQAFEASA-N
Associated Targets(Human)
Butyrylcholinesterase 7174 Activities
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: 558.63 | Molecular Weight (Monoisotopic): 558.2366 | AlogP: 3.66 | #Rotatable Bonds: 12 |
| Polar Surface Area: 101.01 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.76 | CX Basic pKa: | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.28 | Np Likeness Score: 0.37 |
References
| 1. Lopes JPB, Silva L, Lüdtke DS.. (2021) An overview on the synthesis of carbohydrate-based molecules with biological activity related to neurodegenerative diseases., 12 (12.0): [PMID:35028560] [10.1039/D1MD00217A] |
Source
Source(1):