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ID: ALA2206817
Max Phase: Preclinical
Molecular Formula: C14H22N2O3
Molecular Weight: 266.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1
Standard InChI: InChI=1S/C14H22N2O3/c1-19-9-12(10-5-3-2-4-6-10)15-7-11-14(18)13(17)8-16-11/h2-6,11-18H,7-9H2,1H3/t11-,12+,13+,14-/m1/s1
Standard InChI Key: LBDZNBLTXQQPGI-ZOBORPQBSA-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: 266.34 | Molecular Weight (Monoisotopic): 266.1630 | AlogP: -0.34 | #Rotatable Bonds: 6 |
| 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: -0.19 | CX LogD: -1.92 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.57 | Np Likeness Score: 0.78 |
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):