| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3597315
Max Phase: Preclinical
Molecular Formula: C24H28FNO3
Molecular Weight: 397.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(OCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
Standard InChI: InChI=1S/C24H28FNO3/c25-11-14-29-21-7-5-17(6-8-21)24(28)18-9-12-26(13-10-18)22-15-19-3-1-2-4-20(19)16-23(22)27/h1-8,18,22-23,27H,9-16H2/t22-,23-/m1/s1
Standard InChI Key: IFODPKAUKPXEIQ-DHIUTWEWSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 397.49 | Molecular Weight (Monoisotopic): 397.2053 | AlogP: 3.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.77 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.54 | CX LogP: 3.54 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.76 | Np Likeness Score: -0.22 |
References
| 1. Tu Z, Zhang X, Jin H, Yue X, Padakanti PK, Yu L, Liu H, Flores HP, Kaneshige K, Parsons SM, Perlmutter JS.. (2015) Synthesis and biological characterization of a promising F-18 PET tracer for vesicular acetylcholine transporter., 23 (15): [PMID:26138195] [10.1016/j.bmc.2015.05.058] |
Source
Source(1):