| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3985413
Max Phase: Preclinical
Molecular Formula: C20H19N3O4
Molecular Weight: 365.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)NCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1
Standard InChI: InChI=1S/C20H19N3O4/c1-12-17(18(23-20(25)22-12)14-5-3-2-4-6-14)19(24)21-10-13-7-8-15-16(9-13)27-11-26-15/h2-9,18H,10-11H2,1H3,(H,21,24)(H2,22,23,25)
Standard InChI Key: ZVEFPYGSXOJMGK-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: 365.39 | Molecular Weight (Monoisotopic): 365.1376 | AlogP: 2.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.57 | CX Basic pKa: | CX LogP: 1.27 | CX LogD: 1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.78 | 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):