| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2207393
Max Phase: Preclinical
Molecular Formula: C20H26N2O3
Molecular Weight: 342.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NC[C@H]1NC[C@H](O)[C@@H]1O)C(O)(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C20H26N2O3/c1-14(21-12-17-19(24)18(23)13-22-17)20(25,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17-19,21-25H,12-13H2,1H3/t14?,17-,18+,19-/m1/s1
Standard InChI Key: YKDIBSLOOWMSJH-DPGVMXDBSA-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: 342.44 | Molecular Weight (Monoisotopic): 342.1943 | AlogP: 0.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.75 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.76 | CX Basic pKa: 9.18 | CX LogP: 1.09 | CX LogD: -0.70 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: 0.51 |
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):