| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA589553
Max Phase: Preclinical
Molecular Formula: C16H19N3O4
Molecular Weight: 317.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)O[C@H]2O[C@H](Cn3cc(-c4ccccc4)nn3)[C@H](O)[C@H]2O1
Standard InChI: InChI=1S/C16H19N3O4/c1-16(2)22-14-13(20)12(21-15(14)23-16)9-19-8-11(17-18-19)10-6-4-3-5-7-10/h3-8,12-15,20H,9H2,1-2H3/t12-,13+,14-,15-/m1/s1
Standard InChI Key: YHFPXZMVIUMEMD-LXTVHRRPSA-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: 317.35 | Molecular Weight (Monoisotopic): 317.1376 | AlogP: 1.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.99 | CX Basic pKa: | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.92 | Np Likeness Score: -0.02 |
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):