ID: ALA592147
Chembl Id: CHEMBL592147
Cas Number: 259738-99-3
PubChem CID: 449685
Max Phase: Preclinical
Molecular Formula: C18H16FN3
Molecular Weight: 293.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=C(C#N)C#N)c1ccc2cc(N(C)CC[18F])ccc2c1
Standard InChI: InChI=1S/C18H16FN3/c1-13(17(11-20)12-21)14-3-4-16-10-18(22(2)8-7-19)6-5-15(16)9-14/h3-6,9-10H,7-8H2,1-2H3/i19-1
Standard InChI Key: IAVCEBMLYVGBLA-AWDFDDCISA-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: 293.35 | Molecular Weight (Monoisotopic): 293.1328 | AlogP: 4.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.58 | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -0.78 |
| 1. Duan XH, Qiao JP, Yang Y, Cui MC, Zhou JN, Liu BL.. (2010) Novel anilinophthalimide derivatives as potential probes for beta-amyloid plaque in the brain., 18 (3): [PMID:20036557] [10.1016/j.bmc.2009.12.023] |
| 2. Yousefi BH, Drzezga A, von Reutern B, Manook A, Schwaiger M, Wester HJ, Henriksen G.. (2011) A Novel (18)F-Labeled Imidazo[2,1-b]benzothiazole (IBT) for High-Contrast PET Imaging of β-Amyloid Plaques., 2 (9): [PMID:24900362] [10.1021/ml200123w] |
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