Standard InChI: InChI=1S/C22H42N2O3S/c25-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-23-22-24-17-20(26)21(27)19(24)18-28-22/h19-21,25-27H,1-18H2/b23-22+/t19-,20-,21+/m1/s1
Standard InChI Key: FAQKUJNDGVUWBQ-ALXWBHHPSA-N
Associated Targets(Human)
Beta-glucocerebrosidase 14647 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Beta-galactosidase 339 Activities
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Associated Targets(non-human)
Alpha-galactosidase 362 Activities
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Beta-galactosidase 85 Activities
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Alpha-mannosidase 234 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
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Properties
Molecular Weight: 414.66
Molecular Weight (Monoisotopic): 414.2916
AlogP: 3.95
#Rotatable Bonds: 16
Polar Surface Area: 76.29
Molecular Species: NEUTRAL
HBA: 5
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.33
CX Basic pKa: 7.21
CX LogP: 4.60
CX LogD: 4.38
Aromatic Rings: 0
Heavy Atoms: 28
QED Weighted: 0.33
Np Likeness Score: 0.42
References
1.Mena-Barragán T, García-Moreno MI, Nanba E, Higaki K, Concia AL, Clapés P, García Fernández JM, Ortiz Mellet C.. (2016) Inhibitor versus chaperone behaviour of d-fagomine, DAB and LAB sp(2)-iminosugar conjugates against glycosidases: A structure-activity relationship study in Gaucher fibroblasts., 121 [PMID:26361824][10.1016/j.ejmech.2015.08.038]
