Identification
- Generic Name
- (3R)-4-(p-toluenesulfonyl)-1,4-thiazane-3-carboxylicacid-L-phenylalanine ethyl ester
- DrugBank Accession Number
- DB01712
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (3R)-4-(p-toluenesulfonyl)-1,4-thiazane-3-carboxylicacid-L-phenylalanine ethyl ester (DB01712)
- Weight
- Average: 476.609
Monoisotopic: 476.143963396 - Chemical Formula
- C23H28N2O5S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPeptidyl-prolyl cis-trans isomerase FKBP1A Not Available Humans - 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.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 phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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
- Phenylalanine and derivatives
- Alternative Parents
- Alpha amino acid esters / N-acyl-alpha amino acids and derivatives / N,N-disubstituted p-toluenesulfonamides / Amphetamines and derivatives / Benzenesulfonamides / Benzenesulfonyl compounds / Fatty acid esters / Thiomorpholines / Organosulfonamides / Sulfonyls show 10 more
- Substituents
- 1,4-thiazinane / Alpha-amino acid ester / Amphetamine or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Carbonyl group / Carboxamide group show 27 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- ethyl ester, sulfonamide, thiomorpholines, carboxamide (CHEBI:45654)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NDDSSAGSYFVBTG-SFTDATJTSA-N
- InChI
- InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1
- IUPAC Name
- ethyl (2S)-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}-3-phenylpropanoate
- SMILES
- CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CSCCN1S(=O)(=O)C1=CC=C(C)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46936196
- PubChem Substance
- 46507878
- ZINC
- ZINC000012501024
- PDBe Ligand
- SUB
- PDB Entries
- 1j4h
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 0.00348 mg/mL ALOGPS logP 2.59 ALOGPS logP 3.21 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 11.85 Chemaxon pKa (Strongest Basic) -5.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 92.78 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 125.67 m3·mol-1 Chemaxon Polarizability 49.01 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9779 Blood Brain Barrier + 0.5503 Caco-2 permeable - 0.6968 P-glycoprotein substrate Substrate 0.8029 P-glycoprotein inhibitor I Inhibitor 0.8273 P-glycoprotein inhibitor II Non-inhibitor 0.8481 Renal organic cation transporter Non-inhibitor 0.8336 CYP450 2C9 substrate Non-substrate 0.6833 CYP450 2D6 substrate Non-substrate 0.8041 CYP450 3A4 substrate Non-substrate 0.5149 CYP450 1A2 substrate Non-inhibitor 0.901 CYP450 2C9 inhibitor Inhibitor 0.5252 CYP450 2D6 inhibitor Non-inhibitor 0.9367 CYP450 2C19 inhibitor Inhibitor 0.6234 CYP450 3A4 inhibitor Inhibitor 0.5556 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6788 Ames test Non AMES toxic 0.6867 Carcinogenicity Non-carcinogens 0.8223 Biodegradation Not ready biodegradable 0.8604 Rat acute toxicity 2.5246 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9552 hERG inhibition (predictor II) Non-inhibitor 0.6186
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Type i transforming growth factor beta receptor binding
- Specific Function
- Keeps in an inactive conformation TGFBR1, the TGF-beta type I serine/threonine kinase receptor, preventing TGF-beta receptor activation in absence of ligand. Recruites SMAD7 to ACVR1B which prevent...
- Gene Name
- FKBP1A
- Uniprot ID
- P62942
- Uniprot Name
- Peptidyl-prolyl cis-trans isomerase FKBP1A
- Molecular Weight
- 11950.665 Da
References
- 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 16:51