| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3087236
Max Phase: Preclinical
Molecular Formula: C22H33N2O3+
Molecular Weight: 373.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2
Standard InChI: InChI=1S/C22H32N2O3/c23-20(25)16-24-13-9-17(10-14-24)19(15-24)27-21(26)22(18-7-3-4-8-18)11-5-1-2-6-12-22/h3-4,7,17,19H,1-2,5-6,8-16H2,(H-,23,25)/p+1/t17?,19-,24?/m0/s1
Standard InChI Key: PQDTWVDWIUQDTF-MZXKRHHESA-O
Associated Targets(Human)
Liver microsome 8277 Activities
Muscarinic acetylcholine receptor M3 7750 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Muscarinic acetylcholine receptor M3 1154 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: 373.52 | Molecular Weight (Monoisotopic): 373.2486 | AlogP: 2.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.39 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.69 | CX LogD: -1.69 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: 0.92 |
References
| 1. Mete A, Bowers K, Bull RJ, Coope H, Donald DK, Escott KJ, Ford R, Grime K, Mather A, Ray NC, Russell V.. (2013) The design of a novel series of muscarinic receptor antagonists leading to AZD8683, a potential inhaled treatment for COPD., 23 (23): [PMID:24144851] [10.1016/j.bmcl.2013.09.092] |
Source
Source(1):