NAV

3-Methyl-5-Sulfo-Pyrrolidine-2-Carboxylic Acid

Identification

Generic Name
3-Methyl-5-Sulfo-Pyrrolidine-2-Carboxylic Acid
DrugBank Accession Number
DB02248
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 209.22
Monoisotopic: 209.035793157
Chemical Formula
C6H11NO5S
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Proline and derivatives
Alternative Parents
Pyrrolidine carboxylic acids / Sulfonyls / Organosulfonic acids / Alkanesulfonic acids / Amino acids / Secondary amines / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organic oxides
show 2 more
Substituents
Aliphatic heteromonocyclic compound / Alkanesulfonic acid / Amine / Amino acid / Azacycle / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound
show 15 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
pyrrolidinemonocarboxylic acid, D-proline derivative, pyrrolidinesulfonic acid (CHEBI:41016)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PZCKFQRRNSACOM-MROZADKFSA-N
InChI
InChI=1S/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/t3-,4+,5-/m1/s1
IUPAC Name
(2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid
SMILES
[H][C@@]1(C)C[C@@]([H])(N[C@@]1([H])C(O)=O)S(O)(=O)=O

References

General References
Not Available
PubChem Compound
5287761
PubChem Substance
46508949
ChemSpider
4450064
ZINC
ZINC000033821219
PDBe Ligand
BG3
PDB Entries
1tv4 / 7xcm

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility31.1 mg/mLALOGPS
logP-1.9ALOGPS
logP-1.8Chemaxon
logS-0.83ALOGPS
pKa (Strongest Acidic)-3.9Chemaxon
pKa (Strongest Basic)7.71Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area103.7 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity42.41 m3·mol-1Chemaxon
Polarizability18.36 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7442
Blood Brain Barrier+0.7369
Caco-2 permeable-0.632
P-glycoprotein substrateNon-substrate0.7613
P-glycoprotein inhibitor INon-inhibitor0.9354
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9454
CYP450 2C9 substrateNon-substrate0.796
CYP450 2D6 substrateNon-substrate0.8067
CYP450 3A4 substrateNon-substrate0.6406
CYP450 1A2 substrateNon-inhibitor0.7252
CYP450 2C9 inhibitorNon-inhibitor0.8233
CYP450 2D6 inhibitorNon-inhibitor0.9109
CYP450 2C19 inhibitorNon-inhibitor0.7888
CYP450 3A4 inhibitorNon-inhibitor0.9912
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9889
Ames testNon AMES toxic0.7166
CarcinogenicityCarcinogens 0.5263
BiodegradationReady biodegradable0.6359
Rat acute toxicity2.3316 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9688
hERG inhibition (predictor II)Non-inhibitor0.9461
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-003r-9400000000-2a5dae0b6b9c963b80fb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0590000000-50fab01191e175be40fd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-0790000000-6b95d97f9a491e66fe1a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-9410000000-202f6183b12d56818225
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-9250000000-3e2609be9020acd306f7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-c2779208fa3c563b048c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-23f156e668a407df1b5a
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-137.80492
predicted
DeepCCS 1.0 (2019)
[M+H]+140.18344
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.9907
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52