NAV

(4e)-4-Aminohex-4-Enoic Acid

Identification

Generic Name
(4e)-4-Aminohex-4-Enoic Acid
DrugBank Accession Number
DB01699
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 129.157
Monoisotopic: 129.078978601
Chemical Formula
C6H11NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U4-aminobutyrate aminotransferase, mitochondrialNot AvailableHumans
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
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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
PubChem Compound
5288385
PubChem Substance
46504946
ChemSpider
4450576
ZINC
ZINC000103542879
PDBe Ligand
GEG
PDB Entries
1ohy

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility52.4 mg/mLALOGPS
logP0.41ALOGPS
logP-2.1Chemaxon
logS-0.39ALOGPS
pKa (Strongest Acidic)4.6Chemaxon
pKa (Strongest Basic)7.06Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.32 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity35.89 m3·mol-1Chemaxon
Polarizability13.58 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9704
Blood Brain Barrier+0.8866
Caco-2 permeable-0.5521
P-glycoprotein substrateNon-substrate0.6034
P-glycoprotein inhibitor INon-inhibitor0.9363
P-glycoprotein inhibitor IINon-inhibitor0.9895
Renal organic cation transporterNon-inhibitor0.8818
CYP450 2C9 substrateNon-substrate0.7993
CYP450 2D6 substrateNon-substrate0.7864
CYP450 3A4 substrateNon-substrate0.6679
CYP450 1A2 substrateNon-inhibitor0.6965
CYP450 2C9 inhibitorNon-inhibitor0.9339
CYP450 2D6 inhibitorNon-inhibitor0.952
CYP450 2C19 inhibitorNon-inhibitor0.9572
CYP450 3A4 inhibitorNon-inhibitor0.8754
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9538
Ames testNon AMES toxic0.8451
CarcinogenicityNon-carcinogens0.8171
BiodegradationReady biodegradable0.7834
Rat acute toxicity1.4590 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9464
hERG inhibition (predictor II)Non-inhibitor0.9546
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-9100000000-c9993dea4eb27f5c659a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9400000000-63b8988c3b0041fdbab2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-9600000000-44f1c64646f705106d4a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-9000000000-53e6794eb9f157943ee7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9200000000-74cc13fc68feab4a08cf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-1003-9000000000-9629832478b22bd16984
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-77ee949b780d80efea75
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-131.54704
predicted
DeepCCS 1.0 (2019)
[M+H]+135.37437
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.49019
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 4-aminobutyrate aminotransferase, mitochondrial
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Succinate-semialdehyde dehydrogenase binding
Specific Function
Catalyzes the conversion of gamma-aminobutyrate and L-beta-aminoisobutyrate to succinate semialdehyde and methylmalonate semialdehyde, respectively. Can also convert delta-aminovalerate and beta-al...
Gene Name
ABAT
Uniprot ID
P80404
Uniprot Name
4-aminobutyrate aminotransferase, mitochondrial
Molecular Weight
56438.405 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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