CELGOSIVIR

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Synonyms
Status
Molecule Category Free-form
UNII 895VG117HN
EPA CompTox DTXSID70153153

Structure

InChI Key HTJGLYIJVSDQAE-VWNXEWBOSA-N
Smiles CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
InChI
InChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H21NO5
Molecular Weight 259.3
AlogP -1.13
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 90.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 18.0

Pharmacology

Mechanism of Action Action Reference
Alpha glucosidase inhibitor INHIBITOR PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Dengue virus 1
220 - - - -
Dengue virus 2
200 - - - -
Dengue virus 3
220 - - - -
Dengue virus 4
220 - - - -

Target Conservation

Protein: Alpha glucosidase
Description: Maltase-glucoamylase
Organism : Homo sapiens
O43451 ENSG00000257335
Protein: Alpha glucosidase
Description: Lysosomal alpha-glucosidase
Organism : Homo sapiens
P10253 ENSG00000171298
Protein: Alpha glucosidase
Description: Sucrase-isomaltase, intestinal
Organism : Homo sapiens
P14410 ENSG00000090402
Protein: Alpha glucosidase
Description: Probable maltase-glucoamylase 2
Organism : Homo sapiens
Q2M2H8 ENSG00000257743

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL2110737
DrugBank DB06580
FDA SRS 895VG117HN
PubChem 60734
SureChEMBL SCHEMBL135812
ZINC ZINC000003797478
CONTENTS