| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3303803
Max Phase: Preclinical
Molecular Formula: C21H29N3O5
Molecular Weight: 403.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OCCN1CCOCC1
Standard InChI: InChI=1S/C21H29N3O5/c1-15(2)18-13-17(29-23-18)14-22-21(25)16-4-5-19(26-3)20(12-16)28-11-8-24-6-9-27-10-7-24/h4-5,12-13,15H,6-11,14H2,1-3H3,(H,22,25)
Standard InChI Key: VHXWDKDTIPWBEB-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: 403.48 | Molecular Weight (Monoisotopic): 403.2107 | AlogP: 2.45 | #Rotatable Bonds: 9 |
| Polar Surface Area: 86.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.16 | CX LogP: 1.92 | CX LogD: 1.89 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.69 |
References
| 1. 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(1):