| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202918
Max Phase: Preclinical
Molecular Formula: C20H24N4O3S
Molecular Weight: 400.50
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)C=C2CCN(Cc3cnc(NC(C)=O)s3)CC2)cc1
Standard InChI: InChI=1S/C20H24N4O3S/c1-14(25)22-20-21-12-18(28-20)13-24-9-7-15(8-10-24)11-19(26)23-16-3-5-17(27-2)6-4-16/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,26)(H,21,22,25)
Standard InChI Key: PBGPOMYPGXXNLZ-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: 400.50 | Molecular Weight (Monoisotopic): 400.1569 | AlogP: 3.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.56 | 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: 6.01 | CX LogP: 2.12 | CX LogD: 2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -1.64 |
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):