N-[Tosyl-D-Prolinyl]Amino-Ethanethiol
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Identification
- Generic Name
- N-[Tosyl-D-Prolinyl]Amino-Ethanethiol
- DrugBank Accession Number
- DB03818
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 328.45
Monoisotopic: 328.091533896 - Chemical Formula
- C14H20N2O3S2
- 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 / Alpha amino acid amides / Benzenesulfonamides / Benzenesulfonyl compounds / Pyrrolidinecarboxamides / Organosulfonamides / Sulfonyls / Secondary carboxylic acid amides / Azacyclic compounds / Alkylthiols show 5 more
- Substituents
- Alkylthiol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Carbonyl group / Carboxamide group / Carboxylic acid derivative show 19 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
- NWUYDTGYTUQMDG-CYBMUJFWSA-N
- InChI
- InChI=1S/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1
- IUPAC Name
- (2R)-1-(4-methylbenzenesulfonyl)-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide
- SMILES
- [H][C@@]1(CCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(=O)NCCS
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445503
- PubChem Substance
- 46507357
- ChemSpider
- 393126
- ZINC
- ZINC000005889105
- PDBe Ligand
- TP2
- PDB Entries
- 1f4c / 1f4d
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 0.218 mg/mL ALOGPS logP 1.55 ALOGPS logP 1.46 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 10.07 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.48 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 85.62 m3·mol-1 Chemaxon Polarizability 34.27 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 + 0.9969 Blood Brain Barrier + 0.8122 Caco-2 permeable - 0.7102 P-glycoprotein substrate Substrate 0.6362 P-glycoprotein inhibitor I Non-inhibitor 0.7794 P-glycoprotein inhibitor II Non-inhibitor 0.9287 Renal organic cation transporter Non-inhibitor 0.8427 CYP450 2C9 substrate Non-substrate 0.5803 CYP450 2D6 substrate Non-substrate 0.8118 CYP450 3A4 substrate Non-substrate 0.6415 CYP450 1A2 substrate Non-inhibitor 0.9568 CYP450 2C9 inhibitor Non-inhibitor 0.7206 CYP450 2D6 inhibitor Non-inhibitor 0.7214 CYP450 2C19 inhibitor Non-inhibitor 0.6724 CYP450 3A4 inhibitor Inhibitor 0.5349 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8208 Ames test Non AMES toxic 0.7222 Carcinogenicity Non-carcinogens 0.8334 Biodegradation Not ready biodegradable 0.8277 Rat acute toxicity 2.2554 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8744 hERG inhibition (predictor II) Non-inhibitor 0.8402
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00dl-9270000000-d7aa5008f6458581f9e7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0109000000-5bfe691836651b07aa03 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0019000000-c038227f3cd0f15fce0b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1592000000-e69144495a58fb5a6e9f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00bc-8934000000-6ed6e091944204d5a066 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0bt9-5910000000-cfc667b9831d3f751428 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0229-9301000000-25c1850779620a5ebe6c 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]- 163.52248 predictedDeepCCS 1.0 (2019) [M+H]+ 165.88048 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.96489 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