| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3597321
Max Phase: Preclinical
Molecular Formula: C24H27F2NO3
Molecular Weight: 415.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(F)cc1)C1CCN(C2Cc3c(cccc3OCCF)CC2O)CC1
Standard InChI: InChI=1S/C24H27F2NO3/c25-10-13-30-23-3-1-2-18-14-22(28)21(15-20(18)23)27-11-8-17(9-12-27)24(29)16-4-6-19(26)7-5-16/h1-7,17,21-22,28H,8-15H2
Standard InChI Key: HPFMDGHQRJOFBK-UHFFFAOYSA-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: 415.48 | Molecular Weight (Monoisotopic): 415.1959 | AlogP: 3.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.17 | CX LogP: 3.69 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.73 | Np Likeness Score: -0.26 |
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] |
| 2. 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):