| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2431403
Max Phase: Preclinical
Molecular Formula: C19H21FN4O4S
Molecular Weight: 420.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)c1nn(-c2ccc(OCC(O)CF)cc2)c(=O)c2c(N)scc12
Standard InChI: InChI=1S/C19H21FN4O4S/c1-10(2)22-18(26)16-14-9-29-17(21)15(14)19(27)24(23-16)11-3-5-13(6-4-11)28-8-12(25)7-20/h3-6,9-10,12,25H,7-8,21H2,1-2H3,(H,22,26)
Standard InChI Key: HFKRXODLZOLBDV-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 |
|---|
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: 420.47 | Molecular Weight (Monoisotopic): 420.1268 | AlogP: 1.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 119.47 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.23 | CX Basic pKa: | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.44 |
References
| 1. Rosse G.. (2013) Imaging probes of tau pathology., 4 (9): [PMID:24900752] [10.1021/ml400276w] |
Source
Source(1):