| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2431402
Max Phase: Preclinical
Molecular Formula: C19H21FN4O3S
Molecular Weight: 404.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)c1nn(-c2ccc(OCCCF)cc2)c(=O)c2c(N)scc12
Standard InChI: InChI=1S/C19H21FN4O3S/c1-11(2)22-18(25)16-14-10-28-17(21)15(14)19(26)24(23-16)12-4-6-13(7-5-12)27-9-3-8-20/h4-7,10-11H,3,8-9,21H2,1-2H3,(H,22,25)
Standard InChI Key: MAFVYFZHJTWOIY-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 |
|---|
Properties
| Molecular Weight: 404.47 | Molecular Weight (Monoisotopic): 404.1318 | AlogP: 2.91 | #Rotatable Bonds: 7 |
| 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: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -1.68 |
References
| 1. Rosse G.. (2013) Imaging probes of tau pathology., 4 (9): [PMID:24900752] [10.1021/ml400276w] |
Source
Source(1):