3[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
Thumb
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
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPhosphoribosylglycinamide formyltransferase 2Not AvailableEscherichia coli (strain K12)
UAlpha-xylosidaseNot AvailableEscherichia coli (strain K12)
UGranulysinNot AvailableHuman
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

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
70807
PubChem Substance
46506417
ChemSpider
63972
ChEBI
39076
ChEMBL
CHEMBL1234443
HET
MPO
PDB Entries
1eyz / 1ez1 / 1f07 / 1kj8 / 1kj9 / 1kji / 1kjj / 1kjq / 1l9l / 1vkp
show 54 more

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility37.2 mg/mLALOGPS
logP-1.6ALOGPS
logP-2.4ChemAxon
logS-0.75ALOGPS
pKa (Strongest Acidic)-0.96ChemAxon
pKa (Strongest Basic)6.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.84 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.61 m3·mol-1ChemAxon
Polarizability20.78 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.533
Blood Brain Barrier+0.8693
Caco-2 permeable-0.6138
P-glycoprotein substrateNon-substrate0.614
P-glycoprotein inhibitor INon-inhibitor0.5839
P-glycoprotein inhibitor IINon-inhibitor0.9937
Renal organic cation transporterNon-inhibitor0.7777
CYP450 2C9 substrateNon-substrate0.8867
CYP450 2D6 substrateNon-substrate0.799
CYP450 3A4 substrateNon-substrate0.605
CYP450 1A2 substrateNon-inhibitor0.8425
CYP450 2C9 inhibitorNon-inhibitor0.8865
CYP450 2D6 inhibitorNon-inhibitor0.8858
CYP450 2C19 inhibitorNon-inhibitor0.8643
CYP450 3A4 inhibitorNon-inhibitor0.9797
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9843
Ames testNon AMES toxic0.5381
CarcinogenicityNon-carcinogens0.6298
BiodegradationReady biodegradable0.7575
Rat acute toxicity2.3044 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.874
hERG inhibition (predictor II)Non-inhibitor0.7475
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0490000000-37a5620f1c25071c211b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1910000000-275c47935f864ed93e36
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-0f39a60195b60ac5d7f0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-4190000000-b1d5878204557d8d3dce
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9230000000-a1830d5422243af5b6e9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-4eae7b5e628f012a4196

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
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
  1. 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]
  2. 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
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
  1. 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]
  2. 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
Human
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
  1. 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]
  2. 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 December 01, 2017 15:13