| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5198651
Max Phase: Preclinical
Molecular Formula: C22H32N2O2S
Molecular Weight: 388.58
Associated Items:
Representations
Canonical SMILES: CCCCCC(=O)N(Cc1csc(COc2ccc(C)cc2)n1)CC(C)C
Standard InChI: InChI=1S/C22H32N2O2S/c1-5-6-7-8-22(25)24(13-17(2)3)14-19-16-27-21(23-19)15-26-20-11-9-18(4)10-12-20/h9-12,16-17H,5-8,13-15H2,1-4H3
Standard InChI Key: LYACICUBZYQKMK-UHFFFAOYSA-N
Associated Targets(Human)
Butyrylcholinesterase 7174 Activities
Acetylcholinesterase 18204 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: 388.58 | Molecular Weight (Monoisotopic): 388.2184 | AlogP: 5.60 | #Rotatable Bonds: 11 |
| Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.21 | CX LogP: 5.31 | CX LogD: 5.31 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -1.72 |
References
| 1. Xi M, Feng C, Du K, Lv W, Du C, Shen R, Sun H.. (2022) Design, synthesis, biological evaluation and molecular modeling of N-isobutyl-N-((2-(p-tolyloxymethyl)thiazol-4yl)methyl)benzo[d][1,3] dioxole-5-carboxamides as selective butyrylcholinesterase inhibitors., 61 [PMID:35124202] [10.1016/j.bmcl.2022.128602] |
Source
Source(1):