| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192446
Max Phase: Preclinical
Molecular Formula: C18H22FN5O2S
Molecular Weight: 391.47
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)s1
Standard InChI: InChI=1S/C18H22FN5O2S/c1-13(25)21-18-20-10-16(27-18)11-23-6-8-24(9-7-23)12-17(26)22-15-4-2-14(19)3-5-15/h2-5,10H,6-9,11-12H2,1H3,(H,22,26)(H,20,21,25)
Standard InChI Key: ZITGIPXSLLIGBE-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: 391.47 | Molecular Weight (Monoisotopic): 391.1478 | AlogP: 2.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.01 | CX Basic pKa: 5.59 | CX LogP: 1.53 | CX LogD: 1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -2.49 |
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):