| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3959729
Max Phase: Preclinical
Molecular Formula: C20H20N2O3S
Molecular Weight: 368.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(COC(=O)C2=C(C)NC(=S)NC2c2ccccc2)cc1
Standard InChI: InChI=1S/C20H20N2O3S/c1-13-17(18(22-20(26)21-13)15-6-4-3-5-7-15)19(23)25-12-14-8-10-16(24-2)11-9-14/h3-11,18H,12H2,1-2H3,(H2,21,22,26)
Standard InChI Key: ZBYLGNFSAIJNBI-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: 368.46 | Molecular Weight (Monoisotopic): 368.1195 | AlogP: 3.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.88 | CX Basic pKa: | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -0.94 |
References
| 1. (2014) Dihydropyrimidin-2(1H)-ones and dihydropyrimidin-2(1H)-thiones as inhibitors of sodium iodide symporter, |
Source
Source(1):