| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4092376
Max Phase: Preclinical
Molecular Formula: C9H12N4O4
Molecular Weight: 240.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)[nH]c2ncn(CC(O)CO)c2c1=O
Standard InChI: InChI=1S/C9H12N4O4/c1-12-8(16)6-7(11-9(12)17)10-4-13(6)2-5(15)3-14/h4-5,14-15H,2-3H2,1H3,(H,11,17)
Standard InChI Key: OGZGSIABQIHVSN-UHFFFAOYSA-N
Associated Targets(Human)
Endo-beta-N-acetylglucosaminidase 63 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 240.22 | Molecular Weight (Monoisotopic): 240.0859 | AlogP: -2.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 113.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.91 | CX Basic pKa: | CX LogP: -1.08 | CX LogD: -1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.56 | Np Likeness Score: -0.46 |
References
| 1. Bi Y, Might M, Vankayalapati H, Kuberan B.. (2017) Repurposing of Proton Pump Inhibitors as first identified small molecule inhibitors of endo-β-N-acetylglucosaminidase (ENGase) for the treatment of NGLY1 deficiency, a rare genetic disease., 27 (13): [PMID:28512024] [10.1016/j.bmcl.2017.05.010] |
Source
Source(1):