| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA308976
Max Phase: Preclinical
Molecular Formula: C22H30N2O5
Molecular Weight: 402.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCN1CCCC(COC(=O)c2ccccc2N2C(=O)CC(C)C2=O)C1
Standard InChI: InChI=1S/C22H30N2O5/c1-3-28-12-11-23-10-6-7-17(14-23)15-29-22(27)18-8-4-5-9-19(18)24-20(25)13-16(2)21(24)26/h4-5,8-9,16-17H,3,6-7,10-15H2,1-2H3
Standard InChI Key: MIPGLAKJESYWKY-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: 402.49 | Molecular Weight (Monoisotopic): 402.2155 | AlogP: 2.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.15 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.98 | CX LogP: 2.27 | CX LogD: 0.68 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -0.43 |
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):