| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3188722
Max Phase: Preclinical
Molecular Formula: C22H30F3N3O6
Molecular Weight: 375.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OCCCN(C)C.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C20H29N3O4.C2HF3O2/c1-14(2)17-12-16(27-22-17)13-21-20(24)15-7-8-18(25-5)19(11-15)26-10-6-9-23(3)4;3-2(4,5)1(6)7/h7-8,11-12,14H,6,9-10,13H2,1-5H3,(H,21,24);(H,6,7)
Standard InChI Key: LBFIBXGHKHWABL-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: 10 |
| 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: 9.26 | CX LogP: 2.19 | CX LogD: 0.34 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -1.39 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):