| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196826
Max Phase: Preclinical
Molecular Formula: C20H23N7O2S
Molecular Weight: 425.52
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc4nccnc4c3)CC2)s1
Standard InChI: InChI=1S/C20H23N7O2S/c1-14(28)24-20-23-11-16(30-20)12-26-6-8-27(9-7-26)13-19(29)25-15-2-3-17-18(10-15)22-5-4-21-17/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,29)(H,23,24,28)
Standard InChI Key: IEQARKMLRVUXFU-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: 425.52 | Molecular Weight (Monoisotopic): 425.1634 | AlogP: 1.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.35 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.00 | CX Basic pKa: 5.61 | CX LogP: 0.71 | CX LogD: 0.62 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -2.25 |
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):