3-(N-morpholino)propanesulfonic acid
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Identification
- Generic Name
- 3-(N-morpholino)propanesulfonic acid
- DrugBank Accession Number
- DB03434
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 209.263
Monoisotopic: 209.072178663 - Chemical Formula
- C7H15NO4S
- Synonyms
- 3-morpholinopropanesulfonic acid
- MOPS
- Morpholinopropane sulfonic acid
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhosphoribosylglycinamide formyltransferase 2 Not Available Escherichia coli (strain K12) UAlpha-xylosidase Not Available Escherichia coli (strain K12) UGranulysin 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 morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Oxazinanes
- Sub Class
- Morpholines
- Direct Parent
- Morpholines
- Alternative Parents
- Sulfonyls / Organosulfonic acids / Alkanesulfonic acids / Trialkylamines / Oxacyclic compounds / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic heteromonocyclic compound / Alkanesulfonic acid / Amine / Azacycle / Dialkyl ether / Ether / Hydrocarbon derivative / Morpholine / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- organosulfonic acid, morpholines, MOPS (CHEBI:44115) / an aliphatic sulfonate (CPD0-1958)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 273BP63NV3
- CAS number
- 1132-61-2
- InChI Key
- DVLFYONBTKHTER-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)
- IUPAC Name
- 3-(morpholin-4-yl)propane-1-sulfonic acid
- SMILES
- OS(=O)(=O)CCCN1CCOCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 70807
- PubChem Substance
- 46506417
- ChemSpider
- 63972
- ChEBI
- 39076
- ChEMBL
- CHEMBL1234443
- ZINC
- ZINC000002004377
- PDBe Ligand
- MPO
- Wikipedia
- MOPS
- PDB Entries
- 1eyz / 1ez1 / 1f07 / 1kj8 / 1kj9 / 1kji / 1kjj / 1kjq / 1l9l / 1vkp … show 115 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 37.2 mg/mL ALOGPS logP -1.6 ALOGPS logP -2.4 Chemaxon logS -0.75 ALOGPS pKa (Strongest Acidic) -0.96 Chemaxon pKa (Strongest Basic) 6.88 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 66.84 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 48.61 m3·mol-1 Chemaxon Polarizability 20.79 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 + 0.533 Blood Brain Barrier + 0.8693 Caco-2 permeable - 0.6138 P-glycoprotein substrate Non-substrate 0.614 P-glycoprotein inhibitor I Non-inhibitor 0.5839 P-glycoprotein inhibitor II Non-inhibitor 0.9937 Renal organic cation transporter Non-inhibitor 0.7777 CYP450 2C9 substrate Non-substrate 0.8867 CYP450 2D6 substrate Non-substrate 0.799 CYP450 3A4 substrate Non-substrate 0.605 CYP450 1A2 substrate Non-inhibitor 0.8425 CYP450 2C9 inhibitor Non-inhibitor 0.8865 CYP450 2D6 inhibitor Non-inhibitor 0.8858 CYP450 2C19 inhibitor Non-inhibitor 0.8643 CYP450 3A4 inhibitor Non-inhibitor 0.9797 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9843 Ames test Non AMES toxic 0.5381 Carcinogenicity Non-carcinogens 0.6298 Biodegradation Ready biodegradable 0.7575 Rat acute toxicity 2.3044 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.874 hERG inhibition (predictor II) Non-inhibitor 0.7475
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0290000000-c1d3633c25633ec48616 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-3bcfe4b0ccae87bd1f97 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1290000000-10e504e4fefe7af3eeb4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-2900000000-cd0b6d86019793fbda5f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-9000000000-e4514554cf6cd645f6db Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-008c-9400000000-304b8e42e8c513112ad7 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]- 152.8088243 predictedDarkChem Lite v0.1.0 [M-H]- 136.2233 predictedDeepCCS 1.0 (2019) [M+H]+ 152.8154243 predictedDarkChem Lite v0.1.0 [M+H]+ 139.23781 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.2975243 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.21939 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Phosphoribosylglycinamide formyltransferase activity
- Specific Function
- Catalyzes two reactions: the first one is the production of beta-formyl glycinamide ribonucleotide (GAR) from formate, ATP and beta GAR; the second, a side reaction, is the production of acetyl pho...
- Gene Name
- purT
- Uniprot ID
- P33221
- Uniprot Name
- Phosphoribosylglycinamide formyltransferase 2
- Molecular Weight
- 42433.335 Da
References
2. DetailsAlpha-xylosidase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Xyloglucan 1,6-alpha-xylosidase activity
- Specific Function
- Can catalyze the transfer of alpha-xylosyl residue from alpha-xyloside to xylose, glucose, mannose, fructose, maltose, isomaltose, nigerose, kojibiose, sucrose and trehalose.
- Gene Name
- yicI
- Uniprot ID
- P31434
- Uniprot Name
- Alpha-xylosidase
- Molecular Weight
- 88078.905 Da
References
3. DetailsGranulysin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Antimicrobial protein that kills intracellular pathogens. Active against a broad range of microbes, including Gram-positive and Gram-negative bacteria, fungi, and parasites. Kills Mycobacterium tub...
- Gene Name
- GNLY
- Uniprot ID
- P22749
- Uniprot Name
- Granulysin
- Molecular Weight
- 16373.83 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52