| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3901489
Max Phase: Preclinical
Molecular Formula: C36H32N6O4
Molecular Weight: 612.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(NC(=O)Cn2cc(Cn3c(-c4ccc(C(=O)OC)cc4)nc(-c4ccccc4)c3-c3ccccc3)nn2)cc1
Standard InChI: InChI=1S/C36H32N6O4/c1-3-46-31-20-18-29(19-21-31)37-32(43)24-41-22-30(39-40-41)23-42-34(26-12-8-5-9-13-26)33(25-10-6-4-7-11-25)38-35(42)27-14-16-28(17-15-27)36(44)45-2/h4-22H,3,23-24H2,1-2H3,(H,37,43)
Standard InChI Key: DPTKQJRDUJBCQJ-UHFFFAOYSA-N
Associated Targets(Human)
Alpha glucosidase 860 Activities
Associated Targets(non-human)
Oligo-1,6-glucosidase 218 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 612.69 | Molecular Weight (Monoisotopic): 612.2485 | AlogP: 6.35 | #Rotatable Bonds: 11 |
| Polar Surface Area: 113.16 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.73 | CX Basic pKa: 4.37 | CX LogP: 6.67 | CX LogD: 6.67 |
| Aromatic Rings: 6 | Heavy Atoms: 46 | QED Weighted: 0.17 | Np Likeness Score: -1.49 |
References
| 1. Wang G, Peng Z, Wang J, Li J, Li X.. (2016) Synthesis and biological evaluation of novel 2,4,5-triarylimidazole-1,2,3-triazole derivatives via click chemistry as α-glucosidase inhibitors., 26 (23): [PMID:27810241] [10.1016/j.bmcl.2016.10.057] |
| 2. Dhameja M, Gupta P.. (2019) Synthetic heterocyclic candidates as promising α-glucosidase inhibitors: An overview., 176 [PMID:31112894] [10.1016/j.ejmech.2019.04.025] |
Source
Source(1):