| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271574
Max Phase: Preclinical
Molecular Formula: C37H50N4O7
Molecular Weight: 662.83
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1OC(n2cc(-c3ccccc3)nn2)[C@H](OC(C)=O)[C@H]1OC(C)=O
Standard InChI: InChI=1S/C37H50N4O7/c1-4-5-6-7-8-9-10-11-12-19-24-38-36(44)34(45-26-29-20-15-13-16-21-29)32-33(46-27(2)42)35(47-28(3)43)37(48-32)41-25-31(39-40-41)30-22-17-14-18-23-30/h13-18,20-23,25,32-35,37H,4-12,19,24,26H2,1-3H3,(H,38,44)/t32-,33-,34-,35+,37?/m0/s1
Standard InChI Key: ALEMHUDGLHNWAP-FRRKWONNSA-N
Associated Targets(non-human)
Acetylcholinesterase 12221 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: 662.83 | Molecular Weight (Monoisotopic): 662.3679 | AlogP: 6.33 | #Rotatable Bonds: 20 |
| Polar Surface Area: 130.87 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.51 | CX LogD: 7.51 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.11 | Np Likeness Score: -0.08 |
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):