ID: ALA3940879
Chembl Id: CHEMBL3940879
PubChem CID: 76281772
Max Phase: Preclinical
Molecular Formula: C17H13F2NO
Molecular Weight: 285.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(F)c(C2OCCc3c2[nH]c2ccccc32)c1
Standard InChI: InChI=1S/C17H13F2NO/c18-10-5-6-14(19)13(9-10)17-16-12(7-8-21-17)11-3-1-2-4-15(11)20-16/h1-6,9,17,20H,7-8H2
Standard InChI Key: TZQODVMJVVLBGJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 285.29 | Molecular Weight (Monoisotopic): 285.0965 | AlogP: 4.11 | #Rotatable Bonds: 1 |
| Polar Surface Area: 25.02 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: -0.53 |
| 1. (2014) Heterocyclic compounds as inhibitors of the sodium iodide symporter, |
Source(1):
