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ID: ALA5291438
Max Phase: Preclinical
Molecular Formula: C19H27N3OS
Molecular Weight: 345.51
Associated Items:
Representations
Canonical SMILES: O=C1CC2CCc3ccsc3C2=NN1CCCCN1CCCCC1
Standard InChI: InChI=1S/C19H27N3OS/c23-17-14-16-7-6-15-8-13-24-19(15)18(16)20-22(17)12-5-4-11-21-9-2-1-3-10-21/h8,13,16H,1-7,9-12,14H2
Standard InChI Key: BYPQEUFUCCZAJU-UHFFFAOYSA-N
Associated Targets(Human)
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: 345.51 | Molecular Weight (Monoisotopic): 345.1875 | AlogP: 3.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 35.91 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.45 | CX LogP: 3.18 | CX LogD: 1.14 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -1.08 |
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] |
