| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207565
Max Phase: Preclinical
Molecular Formula: C16H20N6O2S
Molecular Weight: 360.44
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ncc(CN2CCC(C(=O)Nc3cnccn3)CC2)s1
Standard InChI: InChI=1S/C16H20N6O2S/c1-11(23)20-16-19-8-13(25-16)10-22-6-2-12(3-7-22)15(24)21-14-9-17-4-5-18-14/h4-5,8-9,12H,2-3,6-7,10H2,1H3,(H,18,21,24)(H,19,20,23)
Standard InChI Key: DAEFPHCODYUVQH-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: 360.44 | Molecular Weight (Monoisotopic): 360.1368 | AlogP: 1.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.11 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.00 | CX Basic pKa: 6.98 | CX LogP: -0.03 | CX LogD: 0.05 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: -2.31 |
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):