| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200055
Max Phase: Preclinical
Molecular Formula: C24H33N7O3S
Molecular Weight: 499.64
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(N4CCN(C(C)=O)CC4)cc3)CC2)s1
Standard InChI: InChI=1S/C24H33N7O3S/c1-18(32)26-24-25-15-22(35-24)16-28-7-9-29(10-8-28)17-23(34)27-20-3-5-21(6-4-20)31-13-11-30(12-14-31)19(2)33/h3-6,15H,7-14,16-17H2,1-2H3,(H,27,34)(H,25,26,32)
Standard InChI Key: HNULSSDGQLTZCV-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: 499.64 | Molecular Weight (Monoisotopic): 499.2366 | AlogP: 1.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.12 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.00 | CX Basic pKa: 5.65 | CX LogP: 0.57 | CX LogD: 0.47 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.60 | Np Likeness Score: -2.22 |
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):