| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271306
Max Phase: Preclinical
Molecular Formula: C41H40ClN5O6
Molecular Weight: 734.25
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1nc(Cl)c2c(ncn2[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)n1
Standard InChI: InChI=1S/C41H40ClN5O6/c1-28(48)44-41-45-38(42)34-39(46-41)43-27-47(34)40-37(52-25-32-20-12-5-13-21-32)36(51-24-31-18-10-4-11-19-31)35(50-23-30-16-8-3-9-17-30)33(53-40)26-49-22-29-14-6-2-7-15-29/h2-21,27,33,35-37,40H,22-26H2,1H3,(H,44,45,46,48)/t33-,35-,36+,37+,40+/m1/s1
Standard InChI Key: VEBFGFUGBBODAH-RQUCMIRESA-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: 734.25 | Molecular Weight (Monoisotopic): 733.2667 | AlogP: 7.31 | #Rotatable Bonds: 15 |
| Polar Surface Area: 118.85 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.15 | CX Basic pKa: 1.38 | CX LogP: 7.68 | CX LogD: 7.68 |
| Aromatic Rings: 6 | Heavy Atoms: 53 | QED Weighted: 0.11 | Np Likeness Score: -0.10 |
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):