| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285687
Max Phase: Preclinical
Molecular Formula: C32H49N3O4
Molecular Weight: 539.76
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1O[C@H](CNCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)[C@H]2OC(C)(C)O[C@@H]12
Standard InChI: InChI=1S/C32H49N3O4/c1-32(2)38-29-27(37-31(36-3)30(29)39-32)22-33-20-14-8-6-4-5-7-9-15-21-34-28-23-16-10-12-18-25(23)35-26-19-13-11-17-24(26)28/h10,12,16,18,27,29-31,33H,4-9,11,13-15,17,19-22H2,1-3H3,(H,34,35)/t27-,29-,30-,31-/m1/s1
Standard InChI Key: OJMQDZDMPZPFLW-PMFUCWTESA-N
Associated Targets(non-human)
Acetylcholinesterase 1323 Activities
Butyrylcholinesterase 210 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 539.76 | Molecular Weight (Monoisotopic): 539.3723 | AlogP: 6.13 | #Rotatable Bonds: 15 |
| Polar Surface Area: 73.87 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.95 | CX LogP: 6.37 | CX LogD: 2.59 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: 0.24 |
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):