| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA600430
Max Phase: Preclinical
Molecular Formula: C20H25N3O5
Molecular Weight: 387.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](n3cc(-c4ccccc4)nn3)[C@H]2O1
Standard InChI: InChI=1S/C20H25N3O5/c1-19(2)24-11-14(26-19)16-15(17-18(25-16)28-20(3,4)27-17)23-10-13(21-22-23)12-8-6-5-7-9-12/h5-10,14-18H,11H2,1-4H3/t14-,15-,16-,17-,18-/m1/s1
Standard InChI Key: RYDMKGGPJHBFRU-DUQPFJRNSA-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: 387.44 | Molecular Weight (Monoisotopic): 387.1794 | AlogP: 2.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.86 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.80 | Np Likeness Score: 0.08 |
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):