| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA305810
Max Phase: Preclinical
Molecular Formula: C26H30N2O4
Molecular Weight: 434.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCc3ccccc3)C2)C1=O
Standard InChI: InChI=1S/C26H30N2O4/c1-19-16-24(29)28(25(19)30)23-12-6-5-11-22(23)26(31)32-18-21-10-7-14-27(17-21)15-13-20-8-3-2-4-9-20/h2-6,8-9,11-12,19,21H,7,10,13-18H2,1H3
Standard InChI Key: BTHAUVMXXHPFKU-UHFFFAOYSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Chromaffin cell neuronal nicotinic acetylcholine receptor 9 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 434.54 | Molecular Weight (Monoisotopic): 434.2206 | AlogP: 3.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.92 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.40 | CX LogP: 3.98 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -0.25 |
References
| 1. Bergmeier SC, Lapinsky DJ, Free RB, McKay DB.. (1999) Ring E analogs of methyllycaconitine (MLA) as novel nicotinic antagonists., 9 (15): [PMID:10465558] [10.1016/s0960-894x(99)00378-9] |
| 2. Bergmeier SC, Ismail KA, Arason KM, McKay S, Bryant DL, McKay DB.. (2004) Structure activity studies of ring E analogues of methyllycaconitine. Part 2: Synthesis of antagonists to the alpha3beta4* nicotinic acetylcholine receptors through modifications to the ester., 14 (14): [PMID:15203153] [10.1016/j.bmcl.2004.05.001] |
Source
Source(1):