| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4529159
Max Phase: Preclinical
Molecular Formula: C16H9N3O6
Molecular Weight: 339.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc2cc(-c3nnc(-c4cccc(O)c4O)o3)oc2c1
Standard InChI: InChI=1S/C16H9N3O6/c20-11-3-1-2-10(14(11)21)15-17-18-16(25-15)13-6-8-4-5-9(19(22)23)7-12(8)24-13/h1-7,20-21H
Standard InChI Key: CIGAFJIFVCSFCN-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-glucosidase 187 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 339.26 | Molecular Weight (Monoisotopic): 339.0491 | AlogP: 3.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 135.66 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.78 | CX Basic pKa: | CX LogP: 2.42 | CX LogD: 2.27 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.33 | Np Likeness Score: -0.55 |
References
| 1. Dhameja M, Gupta P.. (2019) Synthetic heterocyclic candidates as promising α-glucosidase inhibitors: An overview., 176 [PMID:31112894] [10.1016/j.ejmech.2019.04.025] |
| 2. Zhang HZ, Zhao ZL, Zhou CH.. (2018) Recent advance in oxazole-based medicinal chemistry., 144 [PMID:29288945] [10.1016/j.ejmech.2017.12.044] |
Source
Source(1):