Tosyl-D-Proline
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Identification
- Generic Name
- Tosyl-D-Proline
- DrugBank Accession Number
- DB02752
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 269.317
Monoisotopic: 269.072178663 - Chemical Formula
- C12H15NO4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThymidylate synthase 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
- 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 n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Toluenes
- Direct Parent
- N,N-disubstituted p-toluenesulfonamides
- Alternative Parents
- Proline and derivatives / Benzenesulfonamides / Benzenesulfonyl compounds / Pyrrolidine carboxylic acids / Organosulfonamides / Sulfonyls / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- Alpha-amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives show 17 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CGPHGPCHVUSFFA-LLVKDONJSA-N
- InChI
- InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m1/s1
- IUPAC Name
- (2R)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
- SMILES
- [H][C@@]1(CCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445504
- PubChem Substance
- 46508783
- ChemSpider
- 393127
- BindingDB
- 50149243
- ChEMBL
- CHEMBL334226
- ZINC
- ZINC000000063280
- PDBe Ligand
- TPR
- PDB Entries
- 1f4e
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 2.91 mg/mL ALOGPS logP 1.05 ALOGPS logP 1.64 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 3.21 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 74.68 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 66.42 m3·mol-1 Chemaxon Polarizability 26.75 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.7206 Caco-2 permeable - 0.6339 P-glycoprotein substrate Non-substrate 0.6969 P-glycoprotein inhibitor I Non-inhibitor 0.9334 P-glycoprotein inhibitor II Non-inhibitor 0.9857 Renal organic cation transporter Non-inhibitor 0.8006 CYP450 2C9 substrate Non-substrate 0.5134 CYP450 2D6 substrate Non-substrate 0.8099 CYP450 3A4 substrate Non-substrate 0.6044 CYP450 1A2 substrate Non-inhibitor 0.8457 CYP450 2C9 inhibitor Non-inhibitor 0.8221 CYP450 2D6 inhibitor Non-inhibitor 0.9384 CYP450 2C19 inhibitor Non-inhibitor 0.8336 CYP450 3A4 inhibitor Non-inhibitor 0.9308 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.964 Ames test Non AMES toxic 0.7019 Carcinogenicity Non-carcinogens 0.8789 Biodegradation Not ready biodegradable 0.5883 Rat acute toxicity 2.1930 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9324 hERG inhibition (predictor II) Non-inhibitor 0.9009
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9210000000-daac39b26b55e7294264 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00xr-5490000000-615b477897b8c71c6c65 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01b9-0090000000-7d0b50233c71f2c2b72a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00r6-9310000000-b3dc0fd7b070c8105ca3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0600-0790000000-b5146342105db458cce0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00dl-9000000000-ab650caca368069a375c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-3900000000-61bd7852d99087da6bb4 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]- 169.8169823 predictedDarkChem Lite v0.1.0 [M-H]- 155.84016 predictedDeepCCS 1.0 (2019) [M+H]+ 158.19817 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.29132 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThymidylate synthase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Thymidylate synthase activity
- Specific Function
- Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation.
- Gene Name
- thyA
- Uniprot ID
- P0A884
- Uniprot Name
- Thymidylate synthase
- Molecular Weight
- 30479.475 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. [Article]
- 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. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52