NAV

2-Ammoniobut-3-Enoate, 2-Amino-3-Butenoate

Identification

Generic Name
2-Ammoniobut-3-Enoate, 2-Amino-3-Butenoate
DrugBank Accession Number
DB01804
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 101.1039
Monoisotopic: 101.047678473
Chemical Formula
C4H7NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U1-aminocyclopropane-1-carboxylate deaminaseNot AvailablePseudomonas sp. (strain ACP)
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 d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-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
D-alpha-amino acids
Alternative Parents
Unsaturated fatty acids / Carboxylic acid salts / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic zwitterions / Organic salts / Organic oxides / Monoalkylamines
show 2 more
Substituents
Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Carboxylic acid salt / D-alpha-amino acid / Fatty acid / Fatty acyl / Hydrocarbon derivative
show 12 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
RQVLGLPAZTUBKX-GSVOUGTGSA-N
InChI
InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m1/s1
IUPAC Name
(2R)-2-azaniumylbut-3-enoate
SMILES
[NH3+][C@H](C=C)C([O-])=O

References

General References
Not Available
PubChem Compound
5287579
PubChem Substance
46506918
ChemSpider
4449915
ZINC
ZINC000002516281
PDBe Ligand
A3B
PDB Entries
1tzj / 3sh3

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 Solubility7.71 mg/mLALOGPS
logP-1.7ALOGPS
logP-2.5Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)2.42Chemaxon
pKa (Strongest Basic)8.95Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area67.77 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity47.04 m3·mol-1Chemaxon
Polarizability9.57 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9101
Blood Brain Barrier+0.9384
Caco-2 permeable+0.6337
P-glycoprotein substrateNon-substrate0.907
P-glycoprotein inhibitor INon-inhibitor0.9706
P-glycoprotein inhibitor IINon-inhibitor0.9822
Renal organic cation transporterNon-inhibitor0.9411
CYP450 2C9 substrateNon-substrate0.8267
CYP450 2D6 substrateNon-substrate0.883
CYP450 3A4 substrateNon-substrate0.7809
CYP450 1A2 substrateNon-inhibitor0.8657
CYP450 2C9 inhibitorNon-inhibitor0.9261
CYP450 2D6 inhibitorNon-inhibitor0.9123
CYP450 2C19 inhibitorNon-inhibitor0.8985
CYP450 3A4 inhibitorNon-inhibitor0.9558
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9641
Ames testNon AMES toxic0.9298
CarcinogenicityNon-carcinogens0.5892
BiodegradationReady biodegradable0.9219
Rat acute toxicity2.3047 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9653
hERG inhibition (predictor II)Non-inhibitor0.9917
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-9000000000-60f74eae2ee4808e697a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-431f193046ed22c6acea
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-b1356f62b156e2ff22e7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-9000000000-7e475341edd49da8bf51
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-9800000000-be16cfbb30a5c433eeca
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-7241cd4aec9d81e580b8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-0f0f2a0ce221a0921689
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]-115.0669809
predicted
DarkChem Lite v0.1.0
[M-H]-118.33725
predicted
DeepCCS 1.0 (2019)
[M+H]+116.3838809
predicted
DarkChem Lite v0.1.0
[M+H]+121.67736
predicted
DeepCCS 1.0 (2019)
[M+Na]+115.1451809
predicted
DarkChem Lite v0.1.0
[M+Na]+130.24617
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 1-aminocyclopropane-1-carboxylate deaminase
Kind
Protein
Organism
Pseudomonas sp. (strain ACP)
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Catalyzes a cyclopropane ring-opening reaction, the irreversible conversion of 1-aminocyclopropane-1-carboxylate (ACC) to ammonia and alpha-ketobutyrate. Allows growth on ACC as a nitrogen source.
Gene Name
acdS
Uniprot ID
Q00740
Uniprot Name
1-aminocyclopropane-1-carboxylate deaminase
Molecular Weight
36671.515 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52