| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3950462
Max Phase: Preclinical
Molecular Formula: C18H18N2O4S
Molecular Weight: 358.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccsc2)cc1
Standard InChI: InChI=1S/C18H18N2O4S/c1-11-15(16(20-18(22)19-11)13-7-8-25-10-13)17(21)24-9-12-3-5-14(23-2)6-4-12/h3-8,10,16H,9H2,1-2H3,(H2,19,20,22)
Standard InChI Key: MMYQYTWMWPZWLN-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: 358.42 | Molecular Weight (Monoisotopic): 358.0987 | AlogP: 3.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.54 | CX Basic pKa: | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -1.36 |
References
| 1. (2014) Dihydropyrimidin-2(1H)-ones and dihydropyrimidin-2(1H)-thiones as inhibitors of sodium iodide symporter, |
Source
Source(1):