| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA597186
Max Phase: Preclinical
Molecular Formula: C17H27N3O5
Molecular Weight: 353.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1O[C@H](Cn2cc(C3(O)CCCCC3)nn2)[C@H]2OC(C)(C)O[C@@H]12
Standard InChI: InChI=1S/C17H27N3O5/c1-16(2)24-13-11(23-15(22-3)14(13)25-16)9-20-10-12(18-19-20)17(21)7-5-4-6-8-17/h10-11,13-15,21H,4-9H2,1-3H3/t11-,13-,14-,15-/m1/s1
Standard InChI Key: KEDSMYNZCHZVNL-NMFUWQPSSA-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: 353.42 | Molecular Weight (Monoisotopic): 353.1951 | AlogP: 1.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.86 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.21 | CX Basic pKa: | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: 0.50 |
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):