| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA316780
Max Phase: Preclinical
Molecular Formula: C17H19N3O
Molecular Weight: 281.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(-c2cc(/C=C3/CN4CCC3CC4)on2)cc1
Standard InChI: InChI=1S/C17H19N3O/c18-15-3-1-13(2-4-15)17-10-16(21-19-17)9-14-11-20-7-5-12(14)6-8-20/h1-4,9-10,12H,5-8,11,18H2/b14-9-
Standard InChI Key: VLRULVISHOCDFV-ZROIWOOFSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M1 12690 Activities
Muscarinic acetylcholine receptor M2 10671 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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)
Acetylcholine receptor protein delta chain 49 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Neuronal acetylcholine receptor 756 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: 281.36 | Molecular Weight (Monoisotopic): 281.1528 | AlogP: 3.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.71 | CX LogP: 2.04 | CX LogD: 1.56 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: -0.39 |
References
| 1. Choi KI, Cha JH, Cho YS, Pae AN, Jin C, Yook J, Cheon HG, Jeong D, Kong JY, Koh HY.. (1999) Binding affinities of 3-(3-phenylisoxazol-5-yl)methylidene-1-azabicycles to acetylcholine receptors., 9 (19): [PMID:10522693] [10.1016/s0960-894x(99)00477-1] |
Source
Source(1):