| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3087231
Max Phase: Preclinical
Molecular Formula: C29H41N2O2+
Molecular Weight: 449.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)ccn1
Standard InChI: InChI=1S/C29H41N2O2/c1-23-21-24(12-17-30-23)9-8-18-31-19-13-25(14-20-31)27(22-31)33-28(32)29(26-10-4-5-11-26)15-6-2-3-7-16-29/h4-5,10,12,17,21,25,27H,2-3,6-9,11,13-16,18-20,22H2,1H3/q+1/t25?,27-,31?/m0/s1
Standard InChI Key: QUAIUSNOIOELSW-XCCMJPSHSA-N
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)
Cavia porcellus 23802 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 449.66 | Molecular Weight (Monoisotopic): 449.3163 | AlogP: 5.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 39.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.38 | CX LogP: 1.01 | CX LogD: 0.97 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: 0.74 |
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):