4-(2-Thienyl)Butyric Acid
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Identification
- Generic Name
- 4-(2-Thienyl)Butyric Acid
- DrugBank Accession Number
- DB02434
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 170.229
Monoisotopic: 170.040150254 - Chemical Formula
- C8H10O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAromatic-amino-acid aminotransferase Not Available Paracoccus denitrificans - 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Heteroaromatic compounds
- Sub Class
- Not Available
- Direct Parent
- Heteroaromatic compounds
- Alternative Parents
- Thiophenes / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic heteromonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- monocarboxylic acid, thiophenes (CHEBI:40114)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- VLB4C9G6WY
- CAS number
- 4653-11-6
- InChI Key
- VYTXLSQVYGNWLV-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)
- IUPAC Name
- 4-(thiophen-2-yl)butanoic acid
- SMILES
- OC(=O)CCCC1=CC=CS1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 78386
- PubChem Substance
- 46508503
- ChemSpider
- 70755
- ChEBI
- 40114
- ChEMBL
- CHEMBL1230333
- ZINC
- ZINC000000404469
- PDBe Ligand
- 4TB
- PDB Entries
- 2ay8
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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 0.38 mg/mL ALOGPS logP 2.5 ALOGPS logP 2.41 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 4.94 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 43.61 m3·mol-1 Chemaxon Polarizability 17.66 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.954 Blood Brain Barrier + 0.9758 Caco-2 permeable + 0.5708 P-glycoprotein substrate Non-substrate 0.737 P-glycoprotein inhibitor I Non-inhibitor 0.9702 P-glycoprotein inhibitor II Non-inhibitor 0.9717 Renal organic cation transporter Non-inhibitor 0.8826 CYP450 2C9 substrate Non-substrate 0.6812 CYP450 2D6 substrate Non-substrate 0.8764 CYP450 3A4 substrate Non-substrate 0.7691 CYP450 1A2 substrate Non-inhibitor 0.8246 CYP450 2C9 inhibitor Non-inhibitor 0.9184 CYP450 2D6 inhibitor Non-inhibitor 0.9331 CYP450 2C19 inhibitor Non-inhibitor 0.918 CYP450 3A4 inhibitor Non-inhibitor 0.9578 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8895 Ames test Non AMES toxic 0.9205 Carcinogenicity Non-carcinogens 0.8793 Biodegradation Ready biodegradable 0.8759 Rat acute toxicity 2.2691 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9755 hERG inhibition (predictor II) Non-inhibitor 0.9618
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00ba-9500000000-ffe61d461c98c147a4bd Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-1900000000-06ceed747d9c4fc74902 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-4900000000-3a9e6876f724eed66d87 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-06rf-8900000000-f775024a2e373d49fb31 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9600000000-fdc1f036e08165a70301 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4m-9100000000-ea5b262a534d19f60ad1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fxw-9400000000-1184e29ea5051f8fc371 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]- 136.9759643 predictedDarkChem Lite v0.1.0 [M-H]- 134.68506 predictedDeepCCS 1.0 (2019) [M+H]+ 136.99474 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.82338 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAromatic-amino-acid aminotransferase
- Kind
- Protein
- Organism
- Paracoccus denitrificans
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Shows activities toward both dicarboxylic and aromatic substrates.
- Gene Name
- tyrB
- Uniprot ID
- P95468
- Uniprot Name
- Aromatic-amino-acid aminotransferase
- Molecular Weight
- 42731.635 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 July 02, 2020 13:16