ID: ALA3957527
Chembl Id: CHEMBL3957527
PubChem CID: 76281776
Max Phase: Preclinical
Molecular Formula: C17H13ClFNO
Molecular Weight: 301.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(C2OCCc3c2[nH]c2ccccc32)cc1Cl
Standard InChI: InChI=1S/C17H13ClFNO/c18-13-9-10(5-6-14(13)19)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: IVHNQGZPWYMIRE-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: 301.75 | Molecular Weight (Monoisotopic): 301.0670 | AlogP: 4.62 | #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: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: -0.52 |
| 1. (2014) Heterocyclic compounds as inhibitors of the sodium iodide symporter, |
Source(1):
