| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2206816
Max Phase: Preclinical
Molecular Formula: C14H22N2O4
Molecular Weight: 282.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H](NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1ccccc1
Standard InChI: InChI=1S/C14H22N2O4/c17-7-11(9-4-2-1-3-5-9)15-6-10-13(19)14(20)12(8-18)16-10/h1-5,10-20H,6-8H2/t10-,11+,12-,13-,14+/m1/s1
Standard InChI Key: SEVCWNIQSBMQIX-ITGHMWBKSA-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: 282.34 | Molecular Weight (Monoisotopic): 282.1580 | AlogP: -1.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.98 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 8.68 | CX LogP: -1.47 | CX LogD: -2.77 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.37 | Np Likeness Score: 0.87 |
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):