3-Indolebutyric Acid
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Identification
- Generic Name
- 3-Indolebutyric Acid
- DrugBank Accession Number
- DB02740
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 203.2371
Monoisotopic: 203.094628665 - Chemical Formula
- C12H13NO2
- Synonyms
- Not Available
- External IDs
- NSC-3130
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-2-microglobulin Not Available Humans UT-cell receptor alpha chain C region Not Available Humans UT-cell receptor beta-1 chain C region Not Available Humans UHLA class I histocompatibility antigen, A-2 alpha chain Not Available Humans 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
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indoles
- Direct Parent
- 3-alkylindoles
- Alternative Parents
- Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- 3-alkylindole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monocarboxylic acid or derivatives show 8 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- indol-3-yl carboxylic acid (CHEBI:33070)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 061SKE27JP
- CAS number
- 133-32-4
- InChI Key
- JTEDVYBZBROSJT-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
- IUPAC Name
- 4-(1H-indol-3-yl)butanoic acid
- SMILES
- OC(=O)CCCC1=CNC2=C1C=CC=C2
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0002096
- KEGG Compound
- C11284
- PubChem Compound
- 8617
- PubChem Substance
- 46505244
- ChemSpider
- 8298
- BindingDB
- 50129081
- ChEBI
- 33070
- ChEMBL
- CHEMBL582878
- ZINC
- ZINC000000057378
- PDBe Ligand
- 3IB
- PDB Entries
- 2ay6 / 2gj6 / 7kig / 7un2
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 124.5 °C PhysProp water solubility 250 mg/L (at 20 °C) TOMLIN,C (1994) logP 2.30 HANSCH,C ET AL. (1995) - Predicted Properties
Property Value Source Water Solubility 0.356 mg/mL ALOGPS logP 2.38 ALOGPS logP 2.6 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 4.86 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 53.09 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 57.65 m3·mol-1 Chemaxon Polarizability 22.03 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 + 0.9934 Blood Brain Barrier + 0.9789 Caco-2 permeable - 0.5427 P-glycoprotein substrate Non-substrate 0.7023 P-glycoprotein inhibitor I Non-inhibitor 0.9863 P-glycoprotein inhibitor II Non-inhibitor 0.9534 Renal organic cation transporter Non-inhibitor 0.8472 CYP450 2C9 substrate Non-substrate 0.8162 CYP450 2D6 substrate Non-substrate 0.8075 CYP450 3A4 substrate Non-substrate 0.7305 CYP450 1A2 substrate Non-inhibitor 0.7261 CYP450 2C9 inhibitor Non-inhibitor 0.8397 CYP450 2D6 inhibitor Non-inhibitor 0.947 CYP450 2C19 inhibitor Non-inhibitor 0.8916 CYP450 3A4 inhibitor Non-inhibitor 0.9402 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9181 Ames test Non AMES toxic 0.9559 Carcinogenicity Non-carcinogens 0.9566 Biodegradation Ready biodegradable 0.5241 Rat acute toxicity 2.0347 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9491 hERG inhibition (predictor II) Non-inhibitor 0.9446
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 153.2488316 predictedDarkChem Lite v0.1.0 [M-H]- 150.0335769 predictedDarkChem Lite v0.1.0 [M-H]- 153.1498316 predictedDarkChem Lite v0.1.0 [M-H]- 153.0370316 predictedDarkChem Lite v0.1.0 [M-H]- 138.76964 predictedDeepCCS 1.0 (2019) [M+H]+ 141.21779 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.622 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-2-microglobulin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific Function
- Component of the class I major histocompatibility complex (MHC). Involved in the presentation of peptide antigens to the immune system.
- Gene Name
- B2M
- Uniprot ID
- P61769
- Uniprot Name
- Beta-2-microglobulin
- Molecular Weight
- 13714.43 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. DetailsT-cell receptor alpha chain C region
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- TRAC
- Uniprot ID
- P01848
- Uniprot Name
- T-cell receptor alpha chain C region
- Molecular Weight
- 15927.645 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]
3. DetailsT-cell receptor beta-1 chain C region
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- TRBC1
- Uniprot ID
- P01850
- Uniprot Name
- T-cell receptor beta-1 chain C region
- Molecular Weight
- 19898.43 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]
4. HLA class I histocompatibility antigen, A-2 alpha chain
Unknown
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]
5. 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 August 01, 2020 13:46