| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282116
Max Phase: Preclinical
Molecular Formula: C24H28ClN3OS
Molecular Weight: 442.03
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc(C(C)(C)C)c1O
Standard InChI: InChI=1S/C24H28ClN3OS/c1-23(2,3)18-11-15(12-19(21(18)29)24(4,5)6)13-26-28-22-27-20(14-30-22)16-7-9-17(25)10-8-16/h7-14,29H,1-6H3,(H,27,28)/b26-13+
Standard InChI Key: UNJOWAWAQZCRHW-LGJNPRDNSA-N
Associated Targets(Human)
Alpha glucosidase 860 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 442.03 | Molecular Weight (Monoisotopic): 441.1642 | AlogP: 7.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.34 | CX Basic pKa: 5.51 | CX LogP: 8.57 | CX LogD: 8.52 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -1.39 |
References
| 1. He M, Li YJ, Shao J, Li YS, Cui ZN.. (2023) Synthesis and biological evaluation of 2,5-disubstituted furan derivatives containing 1,3-thiazole moiety as potential α-glucosidase inhibitors., 83 [PMID:36764471] [10.1016/j.bmcl.2023.129173] |
Source
Source(1):