(2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-hydroxymethyl-piperidine
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Identification
- Generic Name
- (2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-hydroxymethyl-piperidine
- DrugBank Accession Number
- DB03861
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 204.2236
Monoisotopic: 204.11100701 - Chemical Formula
- C8H16N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-hexosaminidase subunit beta Not Available Humans UCalcium-activated potassium channel subunit beta-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
- Not Available
- 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
- Acetamides / Secondary carboxylic acid amides / Secondary alcohols / Amino acids and derivatives / Dialkylamines / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Acetamide / Alcohol / Aliphatic heteromonocyclic compound / Amine / Amino acid or derivatives / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative show 12 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- hydroxypiperidine (CHEBI:43403)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 176246-06-3
- InChI Key
- IWVRQJNSUOIUFV-VGRMVHKJSA-N
- InChI
- InChI=1S/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m1/s1
- IUPAC Name
- N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide
- SMILES
- [H]N([C@H]1N([H])C[C@H](CO)[C@H](O)[C@@H]1O)C(C)=O
References
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 56.1 mg/mL ALOGPS logP -1.7 ALOGPS logP -2.9 Chemaxon logS -0.56 ALOGPS pKa (Strongest Acidic) 12.39 Chemaxon pKa (Strongest Basic) 7.25 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 101.82 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 47.63 m3·mol-1 Chemaxon Polarizability 20.14 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
Property Value Probability Human Intestinal Absorption - 0.6052 Blood Brain Barrier - 0.6893 Caco-2 permeable - 0.7537 P-glycoprotein substrate Substrate 0.5452 P-glycoprotein inhibitor I Non-inhibitor 0.9589 P-glycoprotein inhibitor II Non-inhibitor 0.936 Renal organic cation transporter Non-inhibitor 0.926 CYP450 2C9 substrate Non-substrate 0.7035 CYP450 2D6 substrate Non-substrate 0.8103 CYP450 3A4 substrate Non-substrate 0.6983 CYP450 1A2 substrate Non-inhibitor 0.924 CYP450 2C9 inhibitor Non-inhibitor 0.9194 CYP450 2D6 inhibitor Non-inhibitor 0.9364 CYP450 2C19 inhibitor Non-inhibitor 0.9258 CYP450 3A4 inhibitor Non-inhibitor 0.9811 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9737 Ames test Non AMES toxic 0.6228 Carcinogenicity Non-carcinogens 0.9581 Biodegradation Ready biodegradable 0.7834 Rat acute toxicity 1.8633 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.99 hERG inhibition (predictor II) Non-inhibitor 0.9353
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00dr-5900000000-266ebe7bcff4ffd80282 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4r-0970000000-9d15ec2be6e8e964a595 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0890000000-fb3cf42688be542c009a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-054o-3900000000-647b68b0117e23ace409 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03ds-1900000000-645d906e14104ad2730a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052o-9200000000-a441442a23a0db6632ed Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-5d4050aec85ce60880bc 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]- 146.1538 predictedDeepCCS 1.0 (2019) [M+H]+ 148.5118 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.16202 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-hexosaminidase subunit beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Responsible for the degradation of GM2 gangliosides, and a variety of other molecules containing terminal N-acetyl hexosamines, in the brain and other tissues.
- Gene Name
- HEXB
- Uniprot ID
- P07686
- Uniprot Name
- Beta-hexosaminidase subunit beta
- Molecular Weight
- 63110.745 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Potassium channel regulator activity
- Specific Function
- Regulatory subunit of the calcium activated potassium KCNMA1 (maxiK) channel. Modulates the calcium sensitivity and gating kinetics of KCNMA1, thereby contributing to KCNMA1 channel diversity. Acts...
- Gene Name
- KCNMB2
- Uniprot ID
- Q9Y691
- Uniprot Name
- Calcium-activated potassium channel subunit beta-2
- Molecular Weight
- 27129.37 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52