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ID: ALA5290023
Max Phase: Preclinical
Molecular Formula: C22H23N3O
Molecular Weight: 345.45
Associated Items:
Representations
Canonical SMILES: c1cncc(C[C@@H]2[C@@H](Oc3cc4ccccc4cn3)C3CCN2CC3)c1
Standard InChI: InChI=1S/C22H23N3O/c1-2-6-19-15-24-21(13-18(19)5-1)26-22-17-7-10-25(11-8-17)20(22)12-16-4-3-9-23-14-16/h1-6,9,13-15,17,20,22H,7-8,10-12H2/t20-,22+/m1/s1
Standard InChI Key: KHRMJWYROCGIKU-IRLDBZIGSA-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
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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: 345.45 | Molecular Weight (Monoisotopic): 345.1841 | AlogP: 3.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.45 | CX LogP: 3.41 | CX LogD: 2.32 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -0.16 |
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):