| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4076068
Max Phase: Preclinical
Molecular Formula: C21H24N4O3
Molecular Weight: 380.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn2cc(C(=O)N(C)CCO)cc(N[C@@H]3CCOc4ccccc43)c2n1
Standard InChI: InChI=1S/C21H24N4O3/c1-14-12-25-13-15(21(27)24(2)8-9-26)11-18(20(25)22-14)23-17-7-10-28-19-6-4-3-5-16(17)19/h3-6,11-13,17,23,26H,7-10H2,1-2H3/t17-/m1/s1
Standard InChI Key: SKRPNXRBZGADND-QGZVFWFLSA-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: 380.45 | Molecular Weight (Monoisotopic): 380.1848 | AlogP: 2.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.10 | CX LogP: 0.49 | CX LogD: 0.47 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -1.46 |
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):