| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220133
Max Phase: Preclinical
Molecular Formula: C20H25N3O3S
Molecular Weight: 387.51
Associated Items:
Representations
Canonical SMILES: O=C(NC1CC1)/C(=N\O)c1cscc1C(=O)NC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C20H25N3O3S/c24-18(22-20-6-11-3-12(7-20)5-13(4-11)8-20)16-10-27-9-15(16)17(23-26)19(25)21-14-1-2-14/h9-14,26H,1-8H2,(H,21,25)(H,22,24)/b23-17-
Standard InChI Key: DHGHUQKYZNRVHV-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: 387.51 | Molecular Weight (Monoisotopic): 387.1617 | AlogP: 2.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.79 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.13 | CX Basic pKa: | CX LogP: 2.33 | CX LogD: 2.32 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: -0.83 |
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):