| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277173
Max Phase: Preclinical
Molecular Formula: C15H12N6OS
Molecular Weight: 324.37
Associated Items:
Representations
Canonical SMILES: CNc1ccc(-n2cc(-c3nc4ccc(O)cc4s3)nn2)cn1
Standard InChI: InChI=1S/C15H12N6OS/c1-16-14-5-2-9(7-17-14)21-8-12(19-20-21)15-18-11-4-3-10(22)6-13(11)23-15/h2-8,22H,1H3,(H,16,17)
Standard InChI Key: WTRMDDJAPSXDRP-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: 324.37 | Molecular Weight (Monoisotopic): 324.0793 | AlogP: 2.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 88.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.22 | CX Basic pKa: 5.94 | CX LogP: 2.78 | CX LogD: 2.75 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -2.02 |
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):