Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (4e)-4-Aminohex-4-Enoic Acid
- DrugBank Accession Number
- DB01699
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (4e)-4-Aminohex-4-Enoic Acid (DB01699)
- Weight
- Average: 129.157
Monoisotopic: 129.078978601 - Chemical Formula
- C6H11NO2
- 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
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Not Available
- Mechanism of action
Target Actions Organism A4-aminobutyrate aminotransferase, mitochondrial inhibitorHumans - 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 gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Gamma amino acids and derivatives
- Alternative Parents
- Medium-chain fatty acids / Amino fatty acids / Unsaturated fatty acids / Amino acids / Monocarboxylic acids and derivatives / Enamines / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives show 1 more
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Amino fatty acid / Carbonyl group / Carboxylic acid / Enamine / Fatty acid / Fatty acyl / Gamma amino acid or derivatives show 11 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KQFBUAIXCIGKAP-GORDUTHDSA-N
- InChI
- InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2H,3-4,7H2,1H3,(H,8,9)/b5-2+
- IUPAC Name
- (4E)-4-aminohex-4-enoic acid
- SMILES
- [H]\C(C)=C(/N)CCC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288385
- PubChem Substance
- 46504946
- ChemSpider
- 4450576
- ZINC
- ZINC000103542879
- PDBe Ligand
- GEG
- PDB Entries
- 1ohy
Clinical Trials
- Clinical Trials
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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 52.4 mg/mL ALOGPS logP 0.41 ALOGPS logP -2.1 Chemaxon logS -0.39 ALOGPS pKa (Strongest Acidic) 4.6 Chemaxon pKa (Strongest Basic) 7.06 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 35.89 m3·mol-1 Chemaxon Polarizability 13.58 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9704 Blood Brain Barrier + 0.8866 Caco-2 permeable - 0.5521 P-glycoprotein substrate Non-substrate 0.6034 P-glycoprotein inhibitor I Non-inhibitor 0.9363 P-glycoprotein inhibitor II Non-inhibitor 0.9895 Renal organic cation transporter Non-inhibitor 0.8818 CYP450 2C9 substrate Non-substrate 0.7993 CYP450 2D6 substrate Non-substrate 0.7864 CYP450 3A4 substrate Non-substrate 0.6679 CYP450 1A2 substrate Non-inhibitor 0.6965 CYP450 2C9 inhibitor Non-inhibitor 0.9339 CYP450 2D6 inhibitor Non-inhibitor 0.952 CYP450 2C19 inhibitor Non-inhibitor 0.9572 CYP450 3A4 inhibitor Non-inhibitor 0.8754 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9538 Ames test Non AMES toxic 0.8451 Carcinogenicity Non-carcinogens 0.8171 Biodegradation Ready biodegradable 0.7834 Rat acute toxicity 1.4590 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9464 hERG inhibition (predictor II) Non-inhibitor 0.9546
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-9100000000-c9993dea4eb27f5c659a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9400000000-63b8988c3b0041fdbab2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-9600000000-44f1c64646f705106d4a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0159-9000000000-53e6794eb9f157943ee7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9200000000-74cc13fc68feab4a08cf Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-1003-9000000000-9629832478b22bd16984 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-77ee949b780d80efea75 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]- 131.54704 predictedDeepCCS 1.0 (2019) [M+H]+ 135.37437 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.49019 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the conversion of gamma-aminobutyrate and L-beta-aminoisobutyrate to succinate semialdehyde and methylmalonate semialdehyde, respectively (PubMed:10407778, PubMed:15528998). Can also convert delta-aminovalerate and beta-alanine (By similarity)
- Specific Function
- (S)-3-amino-2-methylpropionate transaminase activity
- Gene Name
- ABAT
- Uniprot ID
- P80404
- Uniprot Name
- 4-aminobutyrate aminotransferase, mitochondrial
- Molecular Weight
- 56438.405 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22