| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2431404
Max Phase: Preclinical
Molecular Formula: C23H27FN4O5S
Molecular Weight: 490.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)c1nn(-c2ccc(OCCF)cc2)c(=O)c2c(NC(=O)OC(C)(C)C)scc12
Standard InChI: InChI=1S/C23H27FN4O5S/c1-13(2)25-19(29)18-16-12-34-20(26-22(31)33-23(3,4)5)17(16)21(30)28(27-18)14-6-8-15(9-7-14)32-11-10-24/h6-9,12-13H,10-11H2,1-5H3,(H,25,29)(H,26,31)
Standard InChI Key: WBLJWLPCKPWIHZ-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: 490.56 | Molecular Weight (Monoisotopic): 490.1686 | AlogP: 4.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.55 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.09 | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.51 | Np Likeness Score: -1.79 |
References
| 1. Rosse G.. (2013) Imaging probes of tau pathology., 4 (9): [PMID:24900752] [10.1021/ml400276w] |
Source
Source(1):