| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA473548
Max Phase: Preclinical
Molecular Formula: C22H26N2O2
Molecular Weight: 350.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)cc1
Standard InChI: InChI=1S/C22H26N2O2/c23-19-7-5-15(6-8-19)22(26)16-9-11-24(12-10-16)20-13-17-3-1-2-4-18(17)14-21(20)25/h1-8,16,20-21,25H,9-14,23H2/t20-,21-/m1/s1
Standard InChI Key: YCMBHNGPEVEVOO-NHCUHLMSSA-N
Associated Targets(Human)
Vesicular acetylcholine transporter 269 Activities
Associated Targets(non-human)
Sigma-1 receptor 3326 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 350.46 | Molecular Weight (Monoisotopic): 350.1994 | AlogP: 2.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.56 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.60 | CX LogP: 2.67 | CX LogD: 1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: 0.04 |
References
| 1. Tu Z, Efange SM, Xu J, Li S, Jones LA, Parsons SM, Mach RH.. (2009) Synthesis and in vitro and in vivo evaluation of 18F-labeled positron emission tomography (PET) ligands for imaging the vesicular acetylcholine transporter., 52 (5): [PMID:19203271] [10.1021/jm8012344] |
| 2. Li J, Zhang X, Zhang Z, Padakanti PK, Jin H, Cui J, Li A, Zeng D, Rath NP, Flores H, Perlmutter JS, Parsons SM, Tu Z.. (2013) Heteroaromatic and aniline derivatives of piperidines as potent ligands for vesicular acetylcholine transporter., 56 (15): [PMID:23802889] [10.1021/jm400664x] |
Source
Source(1):