| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208202
Max Phase: Preclinical
Molecular Formula: C29H40INO
Molecular Weight: 418.65
Associated Items:
Representations
Canonical SMILES: C[N+](CCOc1ccc(/C=C/c2ccccc2)cc1)(C1CCCCC1)C1CCCCC1.[I-]
Standard InChI: InChI=1S/C29H40NO.HI/c1-30(27-13-7-3-8-14-27,28-15-9-4-10-16-28)23-24-31-29-21-19-26(20-22-29)18-17-25-11-5-2-6-12-25;/h2,5-6,11-12,17-22,27-28H,3-4,7-10,13-16,23-24H2,1H3;1H/q+1;/p-1/b18-17+;
Standard InChI Key: BOMVPNICAUUHMI-ZAGWXBKKSA-M
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
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: 418.65 | Molecular Weight (Monoisotopic): 418.3104 | AlogP: 7.35 | #Rotatable Bonds: 8 |
| Polar Surface Area: 9.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -0.09 |
References
| 1. Bavo F, Pallavicini M, Pucci S, Appiani R, Giraudo A, Eaton B, Lucero L, Gotti C, Moretti M, Whiteaker P, Bolchi C.. (2022) From 2-Triethylammonium Ethyl Ether of 4-Stilbenol (MG624) to Selective Small-Molecule Antagonists of Human α9α10 Nicotinic Receptor by Modifications at the Ammonium Ethyl Residue., 65 (14.0): [PMID:35834819] [10.1021/acs.jmedchem.2c00746] |
Source
Source(1):