| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198077
Max Phase: Preclinical
Molecular Formula: C18H24N6O2S
Molecular Weight: 388.50
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(C)cn3)CC2)s1
Standard InChI: InChI=1S/C18H24N6O2S/c1-13-3-4-16(19-9-13)22-17(26)12-24-7-5-23(6-8-24)11-15-10-20-18(27-15)21-14(2)25/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,19,22,26)(H,20,21,25)
Standard InChI Key: DDSNFHFPWUWEQG-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: 388.50 | Molecular Weight (Monoisotopic): 388.1681 | AlogP: 1.56 | #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: 5.56 | CX LogP: 1.28 | CX LogD: 1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.78 | Np Likeness Score: -2.38 |
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):