| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219685
Max Phase: Preclinical
Molecular Formula: C22H29NO6S2
Molecular Weight: 467.61
Associated Items:
Representations
Canonical SMILES: O=C(CCCCC1CCSS1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCc1ccccc1
Standard InChI: InChI=1S/C22H29NO6S2/c24-19(9-5-4-8-16-10-11-30-31-16)28-17-13-26-21-18(14-27-20(17)21)29-22(25)23-12-15-6-2-1-3-7-15/h1-3,6-7,16-18,20-21H,4-5,8-14H2,(H,23,25)/t16?,17-,18+,20-,21-/m1/s1
Standard InChI Key: JHBSKKNCJSYZBP-ACLUHKAVSA-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: 467.61 | Molecular Weight (Monoisotopic): 467.1436 | AlogP: 3.70 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.09 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.93 | CX Basic pKa: | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: 0.22 |
References
| 1. Zhang H, Wang Y, Wang Y, Li X, Wang S, Wang Z.. (2022) Recent advance on carbamate-based cholinesterase inhibitors as potential multifunctional agents against Alzheimer's disease., 240 [PMID:35858523] [10.1016/j.ejmech.2022.114606] |
Source
Source(1):