ID: ALA2203396
Chembl Id: CHEMBL2203396
Cas Number: 1201324-21-1
PubChem CID: 53243932
Max Phase: Preclinical
Molecular Formula: C14H9FN4O
Molecular Weight: 268.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1ccc2cc(-c3nc4ccc([18F])nc4o3)cnc21
Standard InChI: InChI=1S/C14H9FN4O/c1-19-5-4-8-6-9(7-16-12(8)19)13-17-10-2-3-11(15)18-14(10)20-13/h2-7H,1H3/i15-1
Standard InChI Key: WYQHKOHCTMNFAU-HUYCHCPVSA-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: 268.25 | Molecular Weight (Monoisotopic): 268.0760 | AlogP: 2.92 | #Rotatable Bonds: 1 |
| Polar Surface Area: 56.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.47 | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: -1.22 |
| 1. Harrison ST, Mulhearn J, Wolkenberg SE, Miller PJ, O'Malley SS, Zeng Z, Williams DL, Hostetler ED, Sanabria-Bohórquez S, Gammage L, Fan H, Sur C, Culberson JC, Hargreaves RJ, Cook JJ, Hartman GD, Barrow JC.. (2011) Synthesis and Evaluation of 5-Fluoro-2-aryloxazolo[5,4-b]pyridines as β-Amyloid PET Ligands and Identification of MK-3328., 2 (7): [PMID:24900338] [10.1021/ml200018n] |
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