| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2431406
Max Phase: Preclinical
Molecular Formula: C18H19FN4O3S
Molecular Weight: 390.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)c1nn(-c2ccc(OCCF)cc2)c(=O)c2c(N)scc12
Standard InChI: InChI=1S/C18H19FN4O3S/c1-10(2)21-17(24)15-13-9-27-16(20)14(13)18(25)23(22-15)11-3-5-12(6-4-11)26-8-7-19/h3-6,9-10H,7-8,20H2,1-2H3,(H,21,24)
Standard InChI Key: YQOKUJTYFHYECM-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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Associated Targets(non-human)
Brain 4256 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 |
|---|
Properties
| Molecular Weight: 390.44 | Molecular Weight (Monoisotopic): 390.1162 | AlogP: 2.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.86 | CX Basic pKa: | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.71 |
References
| 1. Rosse G.. (2013) Imaging probes of tau pathology., 4 (9): [PMID:24900752] [10.1021/ml400276w] |
Source
Source(1):