| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287804
Max Phase: Preclinical
Molecular Formula: C16H11N3O2S
Molecular Weight: 309.35
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(C(=O)Nc3cccc(C#N)c3)sc2c1
Standard InChI: InChI=1S/C16H11N3O2S/c1-21-12-5-6-13-14(8-12)22-16(19-13)15(20)18-11-4-2-3-10(7-11)9-17/h2-8H,1H3,(H,18,20)
Standard InChI Key: CDTHPLCAMHJBQT-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: 309.35 | Molecular Weight (Monoisotopic): 309.0572 | AlogP: 3.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.24 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -2.45 |
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):