| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5193589
Max Phase: Preclinical
Molecular Formula: C21H26N4O3S
Molecular Weight: 414.53
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)C=C2CCN(Cc3cnc(NC(C)=O)s3)CC2)cc1
Standard InChI: InChI=1S/C21H26N4O3S/c1-15(26)24-21-23-13-19(29-21)14-25-9-7-16(8-10-25)11-20(27)22-12-17-3-5-18(28-2)6-4-17/h3-6,11,13H,7-10,12,14H2,1-2H3,(H,22,27)(H,23,24,26)
Standard InChI Key: LXUWDDYPJUVINL-UHFFFAOYSA-N
Associated Targets(Human)
Bifunctional protein NCOAT 460 Activities
Hexosaminidase D 11 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
HT-22 3261 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 414.53 | Molecular Weight (Monoisotopic): 414.1726 | AlogP: 2.95 | #Rotatable Bonds: 7 |
| 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: 1.83 | CX LogD: 1.72 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -1.60 |
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):