| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2207394
Max Phase: Preclinical
Molecular Formula: C13H20N2O2
Molecular Weight: 236.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1
Standard InChI: InChI=1S/C13H20N2O2/c1-9(10-5-3-2-4-6-10)14-7-11-13(17)12(16)8-15-11/h2-6,9,11-17H,7-8H2,1H3/t9?,11-,12+,13-/m1/s1
Standard InChI Key: WMPOZDRIYMQHEX-PLKNYFGKSA-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 236.32 | Molecular Weight (Monoisotopic): 236.1525 | AlogP: 0.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.52 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 9.16 | CX LogP: 0.21 | CX LogD: -1.56 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.60 | Np Likeness Score: 0.61 |
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):