| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290735
Max Phase: Preclinical
Molecular Formula: C17H12N2O3S
Molecular Weight: 324.36
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(C(=O)OCc3ccc(C#N)cc3)sc2c1
Standard InChI: InChI=1S/C17H12N2O3S/c1-21-13-6-7-14-15(8-13)23-16(19-14)17(20)22-10-12-4-2-11(9-18)3-5-12/h2-8H,10H2,1H3
Standard InChI Key: XVYAOYYKIVHDTP-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: 324.36 | Molecular Weight (Monoisotopic): 324.0569 | AlogP: 3.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.21 | 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: | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: -1.65 |
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):