ID: ALA3920002
Chembl Id: CHEMBL3920002
PubChem CID: 76281774
Max Phase: Preclinical
Molecular Formula: C18H16FNO2
Molecular Weight: 297.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(F)c(C2OCCc3c2[nH]c2ccccc32)c1
Standard InChI: InChI=1S/C18H16FNO2/c1-21-11-6-7-15(19)14(10-11)18-17-13(8-9-22-18)12-4-2-3-5-16(12)20-17/h2-7,10,18,20H,8-9H2,1H3
Standard InChI Key: ZJRRVKFGERWTDM-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: 297.33 | Molecular Weight (Monoisotopic): 297.1165 | AlogP: 3.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.25 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -0.22 |
| 1. (2014) Heterocyclic compounds as inhibitors of the sodium iodide symporter, |
Source(1):
