| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201343
Max Phase: Preclinical
Molecular Formula: C22H28N4O2S
Molecular Weight: 412.56
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ncc(CN2CCC(=CC(=O)Nc3ccc(C(C)C)cc3)CC2)s1
Standard InChI: InChI=1S/C22H28N4O2S/c1-15(2)18-4-6-19(7-5-18)25-21(28)12-17-8-10-26(11-9-17)14-20-13-23-22(29-20)24-16(3)27/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,28)(H,23,24,27)
Standard InChI Key: MCXFJOWEFWFHPY-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: 412.56 | Molecular Weight (Monoisotopic): 412.1933 | AlogP: 4.39 | #Rotatable Bonds: 6 |
| 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: 3.52 | CX LogD: 3.41 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.63 |
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):