| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5288465
Max Phase: Preclinical
Molecular Formula: C25H32N4OS
Molecular Weight: 436.63
Associated Items:
Representations
Canonical SMILES: O=C1CC2CCc3sccc3C2=NN1CCCCN1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C25H32N4OS/c30-24-18-21-8-9-23-22(10-17-31-23)25(21)26-29(24)12-5-4-11-27-13-15-28(16-14-27)19-20-6-2-1-3-7-20/h1-3,6-7,10,17,21H,4-5,8-9,11-16,18-19H2
Standard InChI Key: KMKOTLZTNMZGJF-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 |
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Properties
| Molecular Weight: 436.63 | Molecular Weight (Monoisotopic): 436.2297 | AlogP: 3.84 | #Rotatable Bonds: 7 |
| Polar Surface Area: 39.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.11 | CX LogP: 3.90 | CX LogD: 3.11 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -1.23 |
References
| 1. Asproni B, Catto M, Loriga G, Murineddu G, Corona P, Purgatorio R, Cichero E, Fossa P, Scarano N, Martínez AL, Brea J, Pinna GA.. (2023) Novel thienocycloalkylpyridazinones as useful scaffolds for acetylcholinesterase inhibition and serotonin 5-HT6 receptor interaction., 84 [PMID:37003157] [10.1016/j.bmc.2023.117256] |
Source
Source(1):