| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3950811
Max Phase: Preclinical
Molecular Formula: C34H29BrN6O2
Molecular Weight: 633.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(NC(=O)Cn2cc(Cn3c(-c4cccc(Br)c4)nc(-c4ccccc4)c3-c3ccccc3)nn2)cc1
Standard InChI: InChI=1S/C34H29BrN6O2/c1-2-43-30-18-16-28(17-19-30)36-31(42)23-40-21-29(38-39-40)22-41-33(25-12-7-4-8-13-25)32(24-10-5-3-6-11-24)37-34(41)26-14-9-15-27(35)20-26/h3-21H,2,22-23H2,1H3,(H,36,42)
Standard InChI Key: OFPJIPGKCBPSDK-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: 633.55 | Molecular Weight (Monoisotopic): 632.1535 | AlogP: 7.32 | #Rotatable Bonds: 10 |
| Polar Surface Area: 86.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.73 | CX Basic pKa: 4.43 | CX LogP: 7.44 | CX LogD: 7.44 |
| Aromatic Rings: 6 | Heavy Atoms: 43 | QED Weighted: 0.17 | Np Likeness Score: -1.68 |
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):