| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3188740
Max Phase: Preclinical
Molecular Formula: C21H28N2O4
Molecular Weight: 372.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCCCC1
Standard InChI: InChI=1S/C21H28N2O4/c1-14(2)18-12-17(27-23-18)13-22-21(24)15-9-10-19(25-3)20(11-15)26-16-7-5-4-6-8-16/h9-12,14,16H,4-8,13H2,1-3H3,(H,22,24)
Standard InChI Key: PFESKLANBSRNRC-UHFFFAOYSA-N
Associated Targets(Human)
High-affinity choline transporter 1462 Activities
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: 372.47 | Molecular Weight (Monoisotopic): 372.2049 | AlogP: 4.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 73.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.27 | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.78 | Np Likeness Score: -0.94 |
References
| 1. PubChem BioAssay data set, |
| 2. Bollinger SR, Engers DW, Ennis EA, Wright J, Locuson CW, Lindsley CW, Blakely RD, Hopkins CR.. (2015) Synthesis and structure-activity relationships of a series of 4-methoxy-3-(piperidin-4-yl)oxy benzamides as novel inhibitors of the presynaptic choline transporter., 25 (8): [PMID:25801932] [10.1016/j.bmcl.2015.02.058] |
Source
Source(2):