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ID: ALA2207390
Max Phase: Preclinical
Molecular Formula: C10H16N2O3
Molecular Weight: 212.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@H]1[C@@H](O)CN[C@@H]1CNCc1ccco1
Standard InChI: InChI=1S/C10H16N2O3/c13-9-6-12-8(10(9)14)5-11-4-7-2-1-3-15-7/h1-3,8-14H,4-6H2/t8-,9+,10-/m1/s1
Standard InChI Key: PZXVNBNMCOTOGT-KXUCPTDWSA-N
Associated Targets(Human)
Alpha-mannosidase 2A1 30 Activities
Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase 30 Activities
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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: 212.25 | Molecular Weight (Monoisotopic): 212.1161 | AlogP: -0.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.66 | 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: -1.14 | CX LogD: -2.87 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.52 | Np Likeness Score: 0.36 |
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):