| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266918
Max Phase: Preclinical
Molecular Formula: C18H13F3N4OS
Molecular Weight: 390.39
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(-c3cn(Cc4ccc(C(F)(F)F)cc4)nn3)sc2c1
Standard InChI: InChI=1S/C18H13F3N4OS/c1-26-13-6-7-14-16(8-13)27-17(22-14)15-10-25(24-23-15)9-11-2-4-12(5-3-11)18(19,20)21/h2-8,10H,9H2,1H3
Standard InChI Key: UKNRGTCXDSWBJH-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 390.39 | Molecular Weight (Monoisotopic): 390.0762 | AlogP: 4.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.00 | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -2.23 |
References
| 1. Wongso H, Ono M, Yamasaki T, Kumata K, Higuchi M, Zhang MR, Fulham MJ, Katsifis A, Keller PA.. (2023) Synthesis and structure-activity relationship (SAR) studies of 1,2,3-triazole, amide, and ester-based benzothiazole derivatives as potential molecular probes for tau protein., 14 (5): [PMID:37252097] [10.1039/d2md00358a] |
Source
Source(1):