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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy3[N-Morpholino]Propane Sulfonic Acid
Identification
- Name
- 3[N-Morpholino]Propane Sulfonic Acid
- Accession Number
- DB03434 (EXPT02224)
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- Categories
- Not Available
- UNII
- 273BP63NV3
- CAS number
- Not Available
- Weight
- Average: 209.263
Monoisotopic: 209.072178663 - Chemical Formula
- C7H15NO4S
- 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
Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UAlpha-xylosidase Not Available Escherichia coli (strain K12) UGranulysin Not Available Humans UPhosphoribosylglycinamide formyltransferase 2 Not Available Escherichia coli (strain K12) - 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
- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
References
- General References
- Not Available
- External Links
- PDB Entries
- 1eyz / 1ez1 / 1f07 / 1kj8 / 1kj9 / 1kji / 1kjj / 1kjq / 1l9l / 1vkp … show 63 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 20.78 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
Taxonomy
- 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
- Morpholine / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Organosulfonic acid / Sulfonyl / Alkanesulfonic acid / Tertiary amine / Tertiary aliphatic amine / Dialkyl ether / Ether
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- organosulfonic acid, morpholines, MOPS (CHEBI:44115) / an aliphatic sulfonate (CPD0-1958)
Targets
- 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
- 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]
- 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
- 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]
- 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
- 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 November 02, 2018 05:35