| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3303292
Max Phase: Preclinical
Molecular Formula: C21H29N3O4
Molecular Weight: 387.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCCN(C)C1
Standard InChI: InChI=1S/C21H29N3O4/c1-14(2)18-11-17(28-23-18)12-22-21(25)15-7-8-19(26-4)20(10-15)27-16-6-5-9-24(3)13-16/h7-8,10-11,14,16H,5-6,9,12-13H2,1-4H3,(H,22,25)
Standard InChI Key: XDFRQZJECBVMRQ-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: 387.48 | Molecular Weight (Monoisotopic): 387.2158 | AlogP: 3.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.08 | CX LogP: 2.60 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: -1.08 |
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):