| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA207649
Max Phase: Preclinical
Molecular Formula: C18H16FN3
Molecular Weight: 293.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=C(C#N)C#N)c1ccc2cc(N(C)CCF)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
Standard InChI Key: IAVCEBMLYVGBLA-UHFFFAOYSA-N
Associated Targets(Human)
Amyloid-beta A4 protein 8510 Activities
Microtubule-associated protein tau 95507 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| 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: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| 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 |
References
| 1. Zhuang ZP, Kung MP, Kung HF.. (2006) Synthesis of biphenyltrienes as probes for beta-amyloid plaques., 49 (9): [PMID:16640346] [10.1021/jm051020k] |
| 2. Kung HF, Choi SR, Qu W, Zhang W, Skovronsky D.. (2010) 18F stilbenes and styrylpyridines for PET imaging of A beta plaques in Alzheimer's disease: a miniperspective., 53 (3): [PMID:19845387] [10.1021/jm901039z] |
| 3. Gu J, Anumala UR, Lo Monte F, Kramer T, Heyny von Haußen R, Hölzer J, Goetschy-Meyer V, Mall G, Hilger I, Czech C, Schmidt B.. (2012) 2-Styrylindolium based fluorescent probes visualize neurofibrillary tangles in Alzheimer's disease., 22 (24): [PMID:23127889] [10.1016/j.bmcl.2012.09.109] |
| 4. Rosse G.. (2013) Imaging probes of tau pathology., 4 (9): [PMID:24900752] [10.1021/ml400276w] |
| 5. (2016) Tau imaging probe, |
| 6. Rai H, Gupta S, Kumar S, Yang J, Singh SK, Ran C, Modi G.. (2022) Near-Infrared Fluorescent Probes as Imaging and Theranostic Modalities for Amyloid-Beta and Tau Aggregates in Alzheimer's Disease., 65 (13.0): [PMID:35759679] [10.1021/acs.jmedchem.1c01619] |
Source
Source(2):