1-deoxymannojirimycin
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Identification
- Generic Name
- 1-deoxymannojirimycin
- DrugBank Accession Number
- DB03955
- Background
An alpha-glucosidase inhibitor with antiviral action. Derivatives of deoxynojirimycin may have anti-HIV activity. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 163.1717
Monoisotopic: 163.084457909 - Chemical Formula
- C6H13NO4
- Synonyms
- D-manno-Deoxynojirimycin
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAlpha-mannosidase 2 Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Not Available
- Direct Parent
- Piperidines
- Alternative Parents
- Secondary alcohols / 1,2-aminoalcohols / Polyols / Dialkylamines / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- 1,2-aminoalcohol / Alcohol / Aliphatic heteromonocyclic compound / Amine / Azacycle / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- 2-(hydroxymethyl)piperidine-3,4,5-triol (CHEBI:41938) / Piperidine alkaloids (C10141)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 84444-90-6
- InChI Key
- LXBIFEVIBLOUGU-KVTDHHQDSA-N
- 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
- IUPAC Name
- (2R,3R,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol
- SMILES
- [H][C@@]1(O)CN[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C10141
- PubChem Compound
- 72258
- PubChem Substance
- 46509136
- ChemSpider
- 65214
- BindingDB
- 50065259
- ChEMBL
- CHEMBL84844
- ZINC
- ZINC000003995890
- PDBe Ligand
- DMJ
- PDB Entries
- 1fo2 / 1g6i / 1hxk / 1kre / 3qry / 4ad3 / 4ad5 / 4aq0 / 4d4c / 5meh … show 1 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 511.0 mg/mL ALOGPS logP -2.2 ALOGPS logP -2.9 Chemaxon logS 0.5 ALOGPS pKa (Strongest Acidic) 12.91 Chemaxon pKa (Strongest Basic) 8.06 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 92.95 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 36.57 m3·mol-1 Chemaxon Polarizability 15.84 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0feb-7900000000-536465f5fd772045b134 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-002b-0900000000-179be3503509a3b85d39 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01q9-1900000000-158c07bd46d97cf5da76 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004j-1900000000-54d3fe7d55f96a10c7ae Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03e9-3900000000-209067245351329bb22d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pbc-9400000000-030cbb5d966f8ee8d6ca Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-de6e9c082c4064e26585 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.4651022 predictedDarkChem Lite v0.1.0 [M-H]- 132.41986 predictedDeepCCS 1.0 (2019) [M+H]+ 134.9904022 predictedDarkChem Lite v0.1.0 [M+H]+ 134.81544 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.9561022 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.77794 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAlpha-mannosidase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalyzes the first committed step in the biosynthesis of complex N-glycans. It controls conversion of high mannose to complex N-glycans; the final hydrolytic step in the N-glycan maturation pathway.
- Gene Name
- MAN2A1
- Uniprot ID
- Q16706
- Uniprot Name
- Alpha-mannosidase 2
- Molecular Weight
- 131139.485 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52