| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205894
Max Phase: Preclinical
Molecular Formula: C32H34INO
Molecular Weight: 448.63
Associated Items:
Representations
Canonical SMILES: CC[N+](CCOc1ccc(/C=C/c2ccccc2)cc1)(Cc1ccccc1)Cc1ccccc1.[I-]
Standard InChI: InChI=1S/C32H34NO.HI/c1-2-33(26-30-14-8-4-9-15-30,27-31-16-10-5-11-17-31)24-25-34-32-22-20-29(21-23-32)19-18-28-12-6-3-7-13-28;/h3-23H,2,24-27H2,1H3;1H/q+1;/p-1/b19-18+;
Standard InChI Key: ZPVXRNIMLJFXSN-LTRPLHCISA-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: 448.63 | Molecular Weight (Monoisotopic): 448.2635 | AlogP: 7.47 | #Rotatable Bonds: 11 |
| 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: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.17 | 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):