General Information of the Compound
Compound ID
CP0036230
Compound Name
(2R,3R,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-triol, 10
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Synonyms
(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
1,5-Deoxy-1,5-imino-D-mannitol
1,5-Dideoxy-1,5-imino-D-glucitol
1-DEOXYNOJIRIMYCIN
1-Deoxy-Nojirimycin
19130-96-2
3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R,3R,4R,5S)-
3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R-(2alpha,3beta,4alpha,5beta))-
5-Amino-1,5-dideoxy-D-glucopyranose
AK151410
C6H13NO4
CHEBI:44369
CHEMBL307429
D-1-deoxynojirimycin
DNJ
DUVOGLUSTAT
Deoxynojirimycin
FZ56898FLE
Moranolin
Moranoline
UNII-FZ56898FLE
deoxynojirimycin
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Structure
Formula
C6H13NO4
Molecular Weight
163.173
Canonical SMILES
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
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InChI
InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
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InChIKey
LXBIFEVIBLOUGU-JGWLITMVSA-N
CAS
19130-96-2
70956-02-4
Physicochemical Property
logP
-2.9668
Rotatable Bonds
1
Heavy Atom Count
11
Polar Areas
92.95
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
5
Complexity
11

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 29435
SID: 15219399
ChEMBL ID
CHEMBL307429
DrugBank ID
DB03206
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01904, Lysosomal alpha-glucosidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000034 Caco-2 Homo sapiens (Human)  1
1
IC50 = 60 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1000 nM
2 IC50 = 1500 nM
3 IC50 = 91900 nM
4 Ki = 59 nM
5 Ki = 150 nM
6 Ki = 25000 nM
Protein ID: PT01555, Oxysterols receptor LXR-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01887, Oxysterols receptor LXR-beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Deoxynojirimycin )
Drug Name Deoxynojirimycin
Indication
Pompe disease
Phase 3
Target(s)
Lysosomal alpha-glucosidase (GAA)
Inhibitor
Intestinal maltase-glucoamylase (MGAM)
Inhibitor