| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219520
Max Phase: Preclinical
Molecular Formula: C16H12FN3O2S
Molecular Weight: 329.36
Associated Items:
Representations
Canonical SMILES: O=C(NC1CC1)c1nn(-c2ccc(F)cc2)c(=O)c2cscc12
Standard InChI: InChI=1S/C16H12FN3O2S/c17-9-1-5-11(6-2-9)20-16(22)13-8-23-7-12(13)14(19-20)15(21)18-10-3-4-10/h1-2,5-8,10H,3-4H2,(H,18,21)
Standard InChI Key: AJHFGZSLSJQTGC-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: 329.36 | Molecular Weight (Monoisotopic): 329.0634 | AlogP: 2.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.53 | CX Basic pKa: | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -2.02 |
References
| 1. Callis TB, Garrett TR, Montgomery AP, Danon JJ, Kassiou M.. (2022) Recent Scaffold Hopping Applications in Central Nervous System Drug Discovery., 65 (20.0): [PMID:36206553] [10.1021/acs.jmedchem.2c00969] |
Source
Source(1):