| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197958
Max Phase: Preclinical
Molecular Formula: C21H24N6O2S
Molecular Weight: 424.53
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc4ncccc4c3)CC2)s1
Standard InChI: InChI=1S/C21H24N6O2S/c1-15(28)24-21-23-12-18(30-21)13-26-7-9-27(10-8-26)14-20(29)25-17-4-5-19-16(11-17)3-2-6-22-19/h2-6,11-12H,7-10,13-14H2,1H3,(H,25,29)(H,23,24,28)
Standard InChI Key: ZDLLWPWVSMIZGM-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: 424.53 | Molecular Weight (Monoisotopic): 424.1681 | AlogP: 2.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.46 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.01 | CX Basic pKa: 5.66 | CX LogP: 1.54 | CX LogD: 1.45 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -2.30 |
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):