| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3928380
Max Phase: Preclinical
Molecular Formula: C36H34N6O4
Molecular Weight: 614.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2Cc2cn(CC(=O)Nc3cccc(C)c3)nn2)cc(OC)c1OC
Standard InChI: InChI=1S/C36H34N6O4/c1-24-12-11-17-28(18-24)37-32(43)23-41-21-29(39-40-41)22-42-34(26-15-9-6-10-16-26)33(25-13-7-5-8-14-25)38-36(42)27-19-30(44-2)35(46-4)31(20-27)45-3/h5-21H,22-23H2,1-4H3,(H,37,43)
Standard InChI Key: XAIJYLAQJGZWFZ-UHFFFAOYSA-N
Associated Targets(non-human)
Oligo-1,6-glucosidase 218 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: 614.71 | Molecular Weight (Monoisotopic): 614.2642 | AlogP: 6.50 | #Rotatable Bonds: 11 |
| Polar Surface Area: 105.32 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.28 | CX Basic pKa: 4.42 | CX LogP: 6.51 | CX LogD: 6.51 |
| Aromatic Rings: 6 | Heavy Atoms: 46 | QED Weighted: 0.18 | Np Likeness Score: -1.34 |
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] |
Source
Source(1):