Afegostat
Identification
- Name
- Afegostat
- Accession Number
- DB04545
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental, Investigational
- Structure
Structure for Afegostat (DB04545)
- Weight
- Average: 147.1723
Monoisotopic: 147.089543287 - Chemical Formula
- C6H13NO3
- Synonyms
- (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol
- Isofagomine
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UBeta-glucosidase A Not Available Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) UPossible cellulase CelA1 (Endoglucanase) (Endo-1,4-beta-glucanase) (FI-cmcase) (Carboxymethyl cellulase) Not Available Mycobacterium tuberculosis UEndoglucanase 5A Not Available Bacillus agaradhaerens - 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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
Products
Purchasing individual compounds or compound libraries for your research?
Learn More- Product Ingredients
Ingredient UNII CAS InChI Key Afegostat tartrate 285ZJJ9773 919364-56-0 ULBPPCHRAVUQMC-RWOHWRPJSA-N
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
- 1,3-aminoalcohols / Secondary alcohols / 1,2-aminoalcohols / Dialkylamines / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- 1,2-aminoalcohol / 1,3-aminoalcohol / Alcohol / Aliphatic heteromonocyclic compound / Amine / Azacycle / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- G23AP190YS
- CAS number
- 169105-89-9
- InChI Key
- QPYJXFZUIJOGNX-HSUXUTPPSA-N
- InChI
- InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1
- IUPAC Name
- (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol
- SMILES
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447607
- PubChem Substance
- 46505453
- ChemSpider
- 394649
- BindingDB
- 50182801
- ChEMBL
- CHEMBL206468
- ZINC
- ZINC000003813668
- PDBe Ligand
- IFM
- Wikipedia
- Afegostat
- PDB Entries
- 1ocn / 1ocq / 1oif / 1up2 / 2g9v / 2nsx / 3gxf / 3qfy / 3wh8 / 4ad2 … show 15 more
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Gaucher Disease, Type 1 / Gaucher's Disease / Gaucher's Disease Type 1 3
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 538.0 mg/mL ALOGPS logP -1.7 ALOGPS logP -2.3 ChemAxon logS 0.56 ALOGPS pKa (Strongest Acidic) 13.52 ChemAxon pKa (Strongest Basic) 8.8 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 72.72 Å2 ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 35.5 m3·mol-1 ChemAxon Polarizability 14.68 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 + 0.8707 Blood Brain Barrier - 0.7636 Caco-2 permeable - 0.7215 P-glycoprotein substrate Substrate 0.5428 P-glycoprotein inhibitor I Non-inhibitor 0.8144 P-glycoprotein inhibitor II Non-inhibitor 0.8136 Renal organic cation transporter Non-inhibitor 0.8324 CYP450 2C9 substrate Non-substrate 0.8907 CYP450 2D6 substrate Non-substrate 0.8205 CYP450 3A4 substrate Non-substrate 0.7723 CYP450 1A2 substrate Non-inhibitor 0.9445 CYP450 2C9 inhibitor Non-inhibitor 0.9372 CYP450 2D6 inhibitor Non-inhibitor 0.9318 CYP450 2C19 inhibitor Non-inhibitor 0.9403 CYP450 3A4 inhibitor Non-inhibitor 0.9766 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9891 Ames test Non AMES toxic 0.8485 Carcinogenicity Non-carcinogens 0.9603 Biodegradation Not ready biodegradable 0.624 Rat acute toxicity 1.6534 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6974 hERG inhibition (predictor II) Non-inhibitor 0.9036
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- Kind
- Protein
- Organism
- Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
- Pharmacological action
- Unknown
- General Function
- Beta-glucosidase activity
- Specific Function
- Not Available
- Gene Name
- bglA
- Uniprot ID
- Q08638
- Uniprot Name
- Beta-glucosidase A
- Molecular Weight
- 51548.055 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. [PubMed:17139284]
- 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. [PubMed:17016423]
Details2. Possible cellulase CelA1 (Endoglucanase) (Endo-1,4-beta-glucanase) (FI-cmcase) (Carboxymethyl cellulase)
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Cellulase activity
- Specific Function
- Not Available
- Gene Name
- celA1
- Uniprot ID
- Q79G13
- Uniprot Name
- Possible cellulase CelA1 (Endoglucanase) (Endo-1,4-beta-glucanase) (FI-cmcase) (Carboxymethyl cellulase)
- Molecular Weight
- 39973.515 Da
- Kind
- Protein
- Organism
- Bacillus agaradhaerens
- Pharmacological action
- Unknown
- General Function
- Cellulase activity
- Specific Function
- Not Available
- Gene Name
- cel5A
- Uniprot ID
- O85465
- Uniprot Name
- Endoglucanase 5A
- Molecular Weight
- 44701.845 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. [PubMed:17139284]
- 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. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52
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