| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276358
Max Phase: Preclinical
Molecular Formula: C16H14N6OS
Molecular Weight: 338.40
Associated Items:
Representations
Canonical SMILES: CNc1ccc(-n2cc(-c3nc4ccc(OC)cc4s3)nn2)cn1
Standard InChI: InChI=1S/C16H14N6OS/c1-17-15-6-3-10(8-18-15)22-9-13(20-21-22)16-19-12-5-4-11(23-2)7-14(12)24-16/h3-9H,1-2H3,(H,17,18)
Standard InChI Key: RGNXUJKSVJHHFC-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: 338.40 | Molecular Weight (Monoisotopic): 338.0950 | AlogP: 2.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.94 | CX LogP: 2.92 | CX LogD: 2.91 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -2.33 |
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):