| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5290540
Max Phase: Preclinical
Molecular Formula: C21H22N4OS
Molecular Weight: 378.50
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2nnc(O[C@H]3C4CCN(CC4)[C@@H]3Cc3cccnc3)s2)cc1
Standard InChI: InChI=1S/C21H22N4OS/c1-2-6-17(7-3-1)20-23-24-21(27-20)26-19-16-8-11-25(12-9-16)18(19)13-15-5-4-10-22-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2/t18-,19+/m1/s1
Standard InChI Key: VTNUIOCYBBUEHK-MOPGFXCFSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
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Neuronal acetylcholine receptor; alpha3/beta4 2283 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: 378.50 | Molecular Weight (Monoisotopic): 378.1514 | AlogP: 3.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.79 | CX LogP: 3.53 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -0.53 |
References
| 1. Mazurov A, Ho J, Low T, Hoeng J.. (2023) Novel α7 nicotinic acetylcholine receptor modulators as potential antitussive agents., 80 [PMID:36395996] [10.1016/j.bmcl.2022.129067] |
Source
Source(1):