| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3972604
Max Phase: Preclinical
Molecular Formula: C35H31ClN6O4
Molecular Weight: 635.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2Cc2cn(CC(=O)Nc3ccc(Cl)cc3)nn2)cc(OC)c1OC
Standard InChI: InChI=1S/C35H31ClN6O4/c1-44-29-18-25(19-30(45-2)34(29)46-3)35-38-32(23-10-6-4-7-11-23)33(24-12-8-5-9-13-24)42(35)21-28-20-41(40-39-28)22-31(43)37-27-16-14-26(36)15-17-27/h4-20H,21-22H2,1-3H3,(H,37,43)
Standard InChI Key: XZECKWDTGRQLGE-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: 635.12 | Molecular Weight (Monoisotopic): 634.2095 | AlogP: 6.84 | #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: 13.23 | CX Basic pKa: 4.42 | CX LogP: 6.60 | CX LogD: 6.60 |
| Aromatic Rings: 6 | Heavy Atoms: 46 | QED Weighted: 0.17 | Np Likeness Score: -1.33 |
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):