| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA601301
Max Phase: Preclinical
Molecular Formula: C14H23N3O4
Molecular Weight: 297.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1cn(C[C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@@H]32)nn1
Standard InChI: InChI=1S/C14H23N3O4/c1-5-6-9-7-17(16-15-9)8-10-11-12(13(18-4)19-10)21-14(2,3)20-11/h7,10-13H,5-6,8H2,1-4H3/t10-,11-,12-,13-/m1/s1
Standard InChI Key: JMPBCGXDCFHBCG-FDYHWXHSSA-N
Associated Targets(non-human)
Alpha-glucosidase MAL12 70 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: 297.36 | Molecular Weight (Monoisotopic): 297.1689 | AlogP: 1.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.47 | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: 0.10 |
References
| 1. Ferreira SB, Sodero AC, Cardoso MF, Lima ES, Kaiser CR, Silva FP, Ferreira VF.. (2010) Synthesis, biological activity, and molecular modeling studies of 1H-1,2,3-triazole derivatives of carbohydrates as alpha-glucosidases inhibitors., 53 (6): [PMID:20170190] [10.1021/jm901265h] |
Source
Source(1):