2-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Ethanesulfonic Acid

Identification

Name
2-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Ethanesulfonic Acid
Accession Number
DB02371  (EXPT02328)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
L173DK6289
CAS number
7365-44-8
Weight
Average: 229.251
Monoisotopic: 229.062007907
Chemical Formula
C6H15NO6S
InChI Key
JOCBASBOOFNAJA-UHFFFAOYSA-N
InChI
InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)
IUPAC Name
2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethane-1-sulfonic acid
SMILES
OCC(CO)(CO)NCCS(O)(=O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UComplement C1s subcomponentNot AvailableHumans
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
KEGG Compound
C05353
PubChem Compound
81831
PubChem Substance
46506869
ChemSpider
73842
ChEBI
44356
HET
NES
PDB Entries
1elv / 1ynl / 3wyc

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 Solubility24.0 mg/mLALOGPS
logP-2.3ALOGPS
logP-4.5ChemAxon
logS-0.98ALOGPS
pKa (Strongest Acidic)-1.5ChemAxon
pKa (Strongest Basic)8.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.09 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity47.82 m3·mol-1ChemAxon
Polarizability21.22 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5497
Blood Brain Barrier+0.5677
Caco-2 permeable-0.6449
P-glycoprotein substrateNon-substrate0.715
P-glycoprotein inhibitor INon-inhibitor0.7816
P-glycoprotein inhibitor IINon-inhibitor0.9808
Renal organic cation transporterNon-inhibitor0.9131
CYP450 2C9 substrateNon-substrate0.8368
CYP450 2D6 substrateNon-substrate0.8069
CYP450 3A4 substrateNon-substrate0.6556
CYP450 1A2 substrateNon-inhibitor0.7803
CYP450 2C9 inhibitorNon-inhibitor0.8568
CYP450 2D6 inhibitorNon-inhibitor0.9105
CYP450 2C19 inhibitorNon-inhibitor0.8449
CYP450 3A4 inhibitorNon-inhibitor0.9716
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9769
Ames testNon AMES toxic0.6656
CarcinogenicityNon-carcinogens0.5738
BiodegradationNot ready biodegradable0.5666
Rat acute toxicity2.0227 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.6586
hERG inhibition (predictor II)Non-inhibitor0.8265
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
GC-MS Spectrum - GC-MS (4 TMS)GC-MSsplash10-03dj-5941100000-91aed5ee9e068dfb6458
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-01ot-3931100000-f3bc5a52ee578406d0aa
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic sulfonic acids and derivatives
Sub Class
Organosulfonic acids and derivatives
Direct Parent
Organosulfonic acids
Alternative Parents
Sulfonyls / Alkanesulfonic acids / 1,2-aminoalcohols / Dialkylamines / Primary alcohols / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Organosulfonic acid / Sulfonyl / Alkanesulfonic acid / 1,2-aminoalcohol / Secondary aliphatic amine / Secondary amine / Organopnictogen compound / Organic oxygen compound / Alcohol / Primary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
amino sulfonic acid, ethanolamines, TES (CHEBI:44356)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
C1s B chain is a serine protease that combines with C1q and C1r to form C1, the first component of the classical pathway of the complement system. C1r activates C1s so that it can, in turn, activat...
Gene Name
C1S
Uniprot ID
P09871
Uniprot Name
Complement C1s subcomponent
Molecular Weight
76683.905 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]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:16