(4s)-2-[(1e)-1-Aminoprop-1-Enyl]-4,5-Dihydro-1,3-Thiazole-4-Carboxylic Acid
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Identification
- Generic Name
- (4s)-2-[(1e)-1-Aminoprop-1-Enyl]-4,5-Dihydro-1,3-Thiazole-4-Carboxylic Acid
- DrugBank Accession Number
- DB02940
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 186.231
Monoisotopic: 186.046298264 - Chemical Formula
- C7H10N2O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThiostrepton Not Available Streptomyces azureus U50S ribosomal protein L11 Not Available Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) - 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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- Thiazolines / Amino acids / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Enamines / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Monoalkylamines show 2 more
- Substituents
- Aliphatic heteromonocyclic compound / Alpha-amino acid or derivatives / Amine / Amino acid / Azacycle / Carbonyl group / Carboxylic acid / Enamine / Hydrocarbon derivative / Meta-thiazoline show 12 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- 1,3-thiazolemonocarboxylic acid (CHEBI:46226)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FDEYZMSECWCRCN-DWFCDSDJSA-N
- InChI
- InChI=1S/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/b4-2-/t5-/m1/s1
- IUPAC Name
- (4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
- SMILES
- [H][C@@]1(CSC(=N1)C(\N)=C\C)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289509
- PubChem Substance
- 46504725
- ChemSpider
- 4451461
- ZINC
- ZINC000100032679
- PDBe Ligand
- TZB
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 1.65 mg/mL ALOGPS logP 0.36 ALOGPS logP -0.23 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 3.6 Chemaxon pKa (Strongest Basic) 4.23 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.68 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 48.67 m3·mol-1 Chemaxon Polarizability 18.4 Å3 Chemaxon Number of Rings 1 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 + 0.8623 Blood Brain Barrier + 0.6654 Caco-2 permeable - 0.6477 P-glycoprotein substrate Substrate 0.5717 P-glycoprotein inhibitor I Non-inhibitor 0.9535 P-glycoprotein inhibitor II Non-inhibitor 0.9907 Renal organic cation transporter Non-inhibitor 0.7895 CYP450 2C9 substrate Non-substrate 0.7921 CYP450 2D6 substrate Non-substrate 0.8018 CYP450 3A4 substrate Non-substrate 0.7106 CYP450 1A2 substrate Non-inhibitor 0.6485 CYP450 2C9 inhibitor Non-inhibitor 0.8239 CYP450 2D6 inhibitor Non-inhibitor 0.9128 CYP450 2C19 inhibitor Non-inhibitor 0.8111 CYP450 3A4 inhibitor Non-inhibitor 0.9137 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8709 Ames test Non AMES toxic 0.7759 Carcinogenicity Non-carcinogens 0.8858 Biodegradation Not ready biodegradable 0.9765 Rat acute toxicity 2.4031 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9963 hERG inhibition (predictor II) Non-inhibitor 0.9759
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a6u-9400000000-fae76baafac089635ee6 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000l-0900000000-6f975393ddaba2ba5d39 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0kd0-2900000000-94ecda9c80b7e92140c0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-a34845d51825c1416f37 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-9400000000-cec08b141007d688e75c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pb9-9400000000-e5267ce689c2db73d9a8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a59-9000000000-8e2614164608e280f1c6 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]- 140.4569 predictedDeepCCS 1.0 (2019) [M+H]+ 142.79358 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.7112 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThiostrepton
- Kind
- Protein
- Organism
- Streptomyces azureus
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Has bacteriocidal activity. Inhibits bacterial protein biosynthesis by acting on the elongation factor Tu (EF-Tu) (By similarity).
- Gene Name
- tpdA
- Uniprot ID
- P0C8P8
- Uniprot Name
- Thiostrepton
- Molecular Weight
- 7550.295 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]
2. Details50S ribosomal protein L11
- Kind
- Protein
- Organism
- Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
- Pharmacological action
- Unknown
- General Function
- Structural constituent of ribosome
- Specific Function
- Forms part of the ribosomal stalk which helps the ribosome interact with GTP-bound translation factors.
- Gene Name
- rplK
- Uniprot ID
- P29395
- Uniprot Name
- 50S ribosomal protein L11
- Molecular Weight
- 15088.79 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 16:52