| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189818
Max Phase: Preclinical
Molecular Formula: C19H25N5O3S
Molecular Weight: 403.51
Associated Items:
Representations
Canonical SMILES: COc1cccc(NC(=O)CN2CCN(Cc3cnc(NC(C)=O)s3)CC2)c1
Standard InChI: InChI=1S/C19H25N5O3S/c1-14(25)21-19-20-11-17(28-19)12-23-6-8-24(9-7-23)13-18(26)22-15-4-3-5-16(10-15)27-2/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,22,26)(H,20,21,25)
Standard InChI Key: GEVLGGZJSFOSPJ-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: 403.51 | Molecular Weight (Monoisotopic): 403.1678 | AlogP: 1.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.80 | 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: 5.60 | CX LogP: 1.23 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -2.29 |
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):