| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220020
Max Phase: Preclinical
Molecular Formula: C19H18FN3O3S
Molecular Weight: 387.44
Associated Items:
Representations
Canonical SMILES: C=CCO/N=C(\C(=O)NC1CC1)c1cscc1C(=O)Nc1ccc(F)cc1
Standard InChI: InChI=1S/C19H18FN3O3S/c1-2-9-26-23-17(19(25)22-14-7-8-14)15-10-27-11-16(15)18(24)21-13-5-3-12(20)4-6-13/h2-6,10-11,14H,1,7-9H2,(H,21,24)(H,22,25)/b23-17-
Standard InChI Key: IDEPSEIYDBYCCP-QJOMJCCJSA-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: 387.44 | Molecular Weight (Monoisotopic): 387.1053 | AlogP: 3.32 | #Rotatable Bonds: 8 |
| Polar Surface Area: 79.79 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.38 | CX Basic pKa: | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: -1.31 |
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):