| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3301821
Max Phase: Preclinical
Molecular Formula: C20H29N3O4
Molecular Weight: 375.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC(C)CN(C)C
Standard InChI: InChI=1S/C20H29N3O4/c1-13(2)17-10-16(27-22-17)11-21-20(24)15-7-8-18(25-6)19(9-15)26-14(3)12-23(4)5/h7-10,13-14H,11-12H2,1-6H3,(H,21,24)
Standard InChI Key: CGXVRWWJKUNAIX-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: 375.47 | Molecular Weight (Monoisotopic): 375.2158 | AlogP: 3.07 | #Rotatable Bonds: 9 |
| Polar Surface Area: 76.83 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.92 | CX LogP: 2.55 | CX LogD: 1.03 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -1.46 |
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):