| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271768
Max Phase: Preclinical
Molecular Formula: C18H16N4O2S
Molecular Weight: 352.42
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(-c3cn(CCc4ccc(O)cc4)nn3)sc2c1
Standard InChI: InChI=1S/C18H16N4O2S/c1-24-14-6-7-15-17(10-14)25-18(19-15)16-11-22(21-20-16)9-8-12-2-4-13(23)5-3-12/h2-7,10-11,23H,8-9H2,1H3
Standard InChI Key: UUBPUNBFRJEPEM-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: 352.42 | Molecular Weight (Monoisotopic): 352.0994 | AlogP: 3.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.20 | CX Basic pKa: 1.00 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -1.67 |
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):