| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195515
Max Phase: Preclinical
Molecular Formula: C19H21ClN4O2S
Molecular Weight: 404.92
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ncc(CN2CCC(=CC(=O)Nc3ccc(Cl)cc3)CC2)s1
Standard InChI: InChI=1S/C19H21ClN4O2S/c1-13(25)22-19-21-11-17(27-19)12-24-8-6-14(7-9-24)10-18(26)23-16-4-2-15(20)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)(H,21,22,25)
Standard InChI Key: PGZPFMIVALUYRH-UHFFFAOYSA-N
Associated Targets(Human)
Bifunctional protein NCOAT 460 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: 404.92 | Molecular Weight (Monoisotopic): 404.1074 | AlogP: 3.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.01 | CX Basic pKa: 6.01 | CX LogP: 2.88 | CX LogD: 2.77 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -1.89 |
References
| 1. Li X, Han J, Bujaranipalli S, He J, Kim EY, Kim H, Im JH, Cho WJ.. (2022) Structure-based discovery and development of novel O-GlcNAcase inhibitors for the treatment of Alzheimer's disease., 238 [PMID:35588599] [10.1016/j.ejmech.2022.114444] |
Source
Source(1):