| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA589302
Max Phase: Preclinical
Molecular Formula: C17H29N3O5
Molecular Weight: 355.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1O[C@H](Cn2cc(C(C)(O)CC(C)C)nn2)[C@H]2OC(C)(C)O[C@@H]12
Standard InChI: InChI=1S/C17H29N3O5/c1-10(2)7-17(5,21)12-9-20(19-18-12)8-11-13-14(15(22-6)23-11)25-16(3,4)24-13/h9-11,13-15,21H,7-8H2,1-6H3/t11-,13-,14-,15-,17?/m1/s1
Standard InChI Key: HCHDAXLXXGORJE-WMSQIARESA-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: 355.44 | Molecular Weight (Monoisotopic): 355.2107 | AlogP: 1.42 | #Rotatable Bonds: 6 |
| 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: 13.41 | CX Basic pKa: | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: 0.44 |
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):