Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB02248
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- 3-Methyl-5-Sulfo-Pyrrolidine-2-Carboxylic Acid
- DrugBank Accession Number
- DB02248
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-Methyl-5-Sulfo-Pyrrolidine-2-Carboxylic Acid (DB02248)
- Weight
- Average: 209.22
Monoisotopic: 209.035793157 - Chemical Formula
- C6H11NO5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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 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
- 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
- External Links
- PubChem Compound
- 5287761
- PubChem Substance
- 46508949
- ChemSpider
- 4450064
- ZINC
- ZINC000033821219
- PDBe Ligand
- BG3
- PDB Entries
- 1tv4 / 7xcm
Clinical Trials
- Clinical Trials
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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 31.1 mg/mL ALOGPS logP -1.9 ALOGPS logP -1.8 Chemaxon logS -0.83 ALOGPS pKa (Strongest Acidic) -3.9 Chemaxon pKa (Strongest Basic) 7.71 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 103.7 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 42.41 m3·mol-1 Chemaxon Polarizability 18.36 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 - 0.7442 Blood Brain Barrier + 0.7369 Caco-2 permeable - 0.632 P-glycoprotein substrate Non-substrate 0.7613 P-glycoprotein inhibitor I Non-inhibitor 0.9354 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9454 CYP450 2C9 substrate Non-substrate 0.796 CYP450 2D6 substrate Non-substrate 0.8067 CYP450 3A4 substrate Non-substrate 0.6406 CYP450 1A2 substrate Non-inhibitor 0.7252 CYP450 2C9 inhibitor Non-inhibitor 0.8233 CYP450 2D6 inhibitor Non-inhibitor 0.9109 CYP450 2C19 inhibitor Non-inhibitor 0.7888 CYP450 3A4 inhibitor Non-inhibitor 0.9912 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9889 Ames test Non AMES toxic 0.7166 Carcinogenicity Carcinogens 0.5263 Biodegradation Ready biodegradable 0.6359 Rat acute toxicity 2.3316 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9688 hERG inhibition (predictor II) Non-inhibitor 0.9461
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-003r-9400000000-2a5dae0b6b9c963b80fb Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0590000000-50fab01191e175be40fd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0bt9-0790000000-6b95d97f9a491e66fe1a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01q9-9410000000-202f6183b12d56818225 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-9250000000-3e2609be9020acd306f7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-c2779208fa3c563b048c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-23f156e668a407df1b5a 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]- 137.80492 predictedDeepCCS 1.0 (2019) [M+H]+ 140.18344 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.9907 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52