| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3189094
Max Phase: Preclinical
Molecular Formula: C22H28F3N3O7
Molecular Weight: 389.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc(CNC(=O)c2ccc(OC)c(OCCN3CCOCC3)c2)on1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C20H27N3O5.C2HF3O2/c1-3-16-13-17(28-22-16)14-21-20(24)15-4-5-18(25-2)19(12-15)27-11-8-23-6-9-26-10-7-23;3-2(4,5)1(6)7/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,21,24);(H,6,7)
Standard InChI Key: UBTSOHCFFQJVJV-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: 389.45 | Molecular Weight (Monoisotopic): 389.1951 | AlogP: 1.89 | #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: 1.37 | CX LogD: 1.35 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):