| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4209809
Max Phase: Preclinical
Molecular Formula: C14H18N4O3
Molecular Weight: 290.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCc1ccc(-c2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)cc1
Standard InChI: InChI=1S/C14H18N4O3/c19-8-9-1-3-10(4-2-9)11-6-18(17-16-11)7-12-14(21)13(20)5-15-12/h1-4,6,12-15,19-21H,5,7-8H2/t12-,13-,14+/m1/s1
Standard InChI Key: UVLCRTIAHMWRGK-MCIONIFRSA-N
Associated Targets(Human)
Beta-glucocerebrosidase 14647 Activities
Alpha-galactosidase A 5444 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Alpha-galactosidase 362 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Beta-galactosidase 500 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: 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: 290.32 | Molecular Weight (Monoisotopic): 290.1379 | AlogP: -0.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.43 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.33 | CX Basic pKa: 9.33 | CX LogP: -0.45 | CX LogD: -2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: -0.04 |
References
| 1. Martínez-Bailén M, Carmona AT, Moreno-Clavijo E, Robina I, Ide D, Kato A, Moreno-Vargas AJ.. (2017) Tuning of β-glucosidase and α-galactosidase inhibition by generation and in situ screening of a library of pyrrolidine-triazole hybrid molecules., 138 [PMID:28692917] [10.1016/j.ejmech.2017.06.055] |
Source
Source(1):