| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2315677
Max Phase: Preclinical
Molecular Formula: C20H29N3O3
Molecular Weight: 359.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)N1CCC(N[C@H]2CCCN(C(=O)c3ccccc3)C2)CC1
Standard InChI: InChI=1S/C20H29N3O3/c1-2-26-20(25)22-13-10-17(11-14-22)21-18-9-6-12-23(15-18)19(24)16-7-4-3-5-8-16/h3-5,7-8,17-18,21H,2,6,9-15H2,1H3/t18-/m0/s1
Standard InChI Key: LQXMJDWMYSYTFP-SFHVURJKSA-N
Associated Targets(non-human)
Muscarinic acetylcholine receptor M1 3437 Activities
Muscarinic acetylcholine receptor M5 132 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Muscarinic acetylcholine receptor M4 559 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Muscarinic acetylcholine receptor M3 655 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Muscarinic acetylcholine receptor M2 1011 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: 359.47 | Molecular Weight (Monoisotopic): 359.2209 | AlogP: 2.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.88 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.86 | CX LogP: 1.60 | CX LogD: -0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.90 | Np Likeness Score: -1.38 |
References
| 1. Sheffler DJ, Sevel C, Le U, Lovell KM, Tarr JC, Carrington SJ, Cho HP, Digby GJ, Niswender CM, Conn PJ, Hopkins CR, Wood MR, Lindsley CW.. (2013) Further exploration of M₁ allosteric agonists: subtle structural changes abolish M₁ allosteric agonism and result in pan-mAChR orthosteric antagonism., 23 (1): [PMID:23200253] [10.1016/j.bmcl.2012.10.132] |
Source
Source(1):