| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3943027
Max Phase: Preclinical
Molecular Formula: C27H25N3O5
Molecular Weight: 471.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(COC(=O)C2=C(CNC(=O)c3ccccc3)NC(=O)NC2c2ccccc2)cc1
Standard InChI: InChI=1S/C27H25N3O5/c1-34-21-14-12-18(13-15-21)17-35-26(32)23-22(16-28-25(31)20-10-6-3-7-11-20)29-27(33)30-24(23)19-8-4-2-5-9-19/h2-15,24H,16-17H2,1H3,(H,28,31)(H2,29,30,33)
Standard InChI Key: YGFNDLJLKIQSOO-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: 471.51 | Molecular Weight (Monoisotopic): 471.1794 | AlogP: 3.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 105.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.43 | CX Basic pKa: | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -0.86 |
References
| 1. (2014) Dihydropyrimidin-2(1H)-ones and dihydropyrimidin-2(1H)-thiones as inhibitors of sodium iodide symporter, |
Source
Source(1):