| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3976335
Max Phase: Preclinical
Molecular Formula: C20H19ClN2O4
Molecular Weight: 386.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccc(Cl)c2)cc1
Standard InChI: InChI=1S/C20H19ClN2O4/c1-12-17(19(24)27-11-13-6-8-16(26-2)9-7-13)18(23-20(25)22-12)14-4-3-5-15(21)10-14/h3-10,18H,11H2,1-2H3,(H2,22,23,25)
Standard InChI Key: JIXLLKCWPCMKDG-UHFFFAOYSA-N
Associated Targets(non-human)
Sodium/iodide cotransporter 83 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: 386.83 | Molecular Weight (Monoisotopic): 386.1033 | AlogP: 3.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.49 | CX Basic pKa: | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: -1.02 |
References
| 1. (2014) Dihydropyrimidin-2(1H)-ones and dihydropyrimidin-2(1H)-thiones as inhibitors of sodium iodide symporter, |
Source
Source(1):