| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2206818
Max Phase: Preclinical
Molecular Formula: C20H26N2O3
Molecular Weight: 342.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCc1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C20H26N2O3/c23-19-12-22-17(20(19)24)11-21-18(16-9-5-2-6-10-16)14-25-13-15-7-3-1-4-8-15/h1-10,17-24H,11-14H2/t17-,18+,19+,20-/m1/s1
Standard InChI Key: KZSSARKFPULSJW-FUMNGEBKSA-N
Associated Targets(Human)
Alpha-mannosidase 2A1 30 Activities
Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase 30 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 342.44 | Molecular Weight (Monoisotopic): 342.1943 | AlogP: 1.23 | #Rotatable Bonds: 8 |
| Polar Surface Area: 73.75 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 9.13 | CX LogP: 1.53 | CX LogD: -0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: 0.43 |
References
| 1. Moorthy NS, Brás NF, Ramos MJ, Fernandes PA.. (2012) Virtual screening and QSAR study of some pyrrolidine derivatives as α-mannosidase inhibitors for binding feature analysis., 20 (24): [PMID:23151473] [10.1016/j.bmc.2012.10.011] |
Source
Source(1):