| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3976099
Max Phase: Preclinical
Molecular Formula: C17H20N2O4
Molecular Weight: 316.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(COC(=O)C2=C(C)NC(=O)NC2C2CC2)cc1
Standard InChI: InChI=1S/C17H20N2O4/c1-10-14(15(12-5-6-12)19-17(21)18-10)16(20)23-9-11-3-7-13(22-2)8-4-11/h3-4,7-8,12,15H,5-6,9H2,1-2H3,(H2,18,19,21)
Standard InChI Key: BCLPCNWCDFHWHG-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: 316.36 | Molecular Weight (Monoisotopic): 316.1423 | AlogP: 2.10 | #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: 12.64 | CX Basic pKa: | CX LogP: 1.51 | CX LogD: 1.51 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -0.42 |
References
| 1. (2014) Dihydropyrimidin-2(1H)-ones and dihydropyrimidin-2(1H)-thiones as inhibitors of sodium iodide symporter, |
Source
Source(1):