| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA307043
Max Phase: Preclinical
Molecular Formula: C21H28N2O4
Molecular Weight: 372.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1CCCC(COC(=O)c2ccccc2N2C(=O)CCC2=O)C1
Standard InChI: InChI=1S/C21H28N2O4/c1-2-3-12-22-13-6-7-16(14-22)15-27-21(26)17-8-4-5-9-18(17)23-19(24)10-11-20(23)25/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3
Standard InChI Key: OXMYLRVQOIOYER-UHFFFAOYSA-N
Associated Targets(non-human)
Chromaffin cell neuronal nicotinic acetylcholine receptor 9 Activities
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: 372.47 | Molecular Weight (Monoisotopic): 372.2049 | AlogP: 3.01 | #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: 9.80 | CX LogP: 2.74 | CX LogD: 0.38 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -0.73 |
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] |
Source
Source(1):