| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273005
Max Phase: Preclinical
Molecular Formula: C14H16N4O3S
Molecular Weight: 320.37
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(-c3cn(CCOCCO)nn3)sc2c1
Standard InChI: InChI=1S/C14H16N4O3S/c1-20-10-2-3-11-13(8-10)22-14(15-11)12-9-18(17-16-12)4-6-21-7-5-19/h2-3,8-9,19H,4-7H2,1H3
Standard InChI Key: BKWYEWKCRPQQLO-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: 320.37 | Molecular Weight (Monoisotopic): 320.0943 | AlogP: 1.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.29 | 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: 1.00 | CX LogP: 1.68 | CX LogD: 1.68 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.67 | Np Likeness Score: -2.11 |
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):