L-2-Amino-6-Methylene-Pimelic Acid

Identification

Name
L-2-Amino-6-Methylene-Pimelic Acid
Accession Number
DB02892
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 187.1931
Monoisotopic: 187.084457909
Chemical Formula
C8H13NO4
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMeso-diaminopimelate D-dehydrogenaseNot AvailableCorynebacterium glutamicum (strain ATCC 13032 / DSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025)
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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 l-alpha-amino acids. These are alpha amino acids which have the L-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
L-alpha-amino acids
Alternative Parents
Medium-chain fatty acids / Branched fatty acids / Amino fatty acids / Unsaturated fatty acids / Dicarboxylic acids and derivatives / Amino acids / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines
show 2 more
Substituents
Aliphatic acyclic compound / Amine / Amino acid / Amino fatty acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Dicarboxylic acid or derivatives / Fatty acid / Fatty acyl
show 12 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SGAIRWMSXVAPOO-LURJTMIESA-N
InChI
InChI=1S/C8H13NO4/c1-5(7(10)11)3-2-4-6(9)8(12)13/h6H,1-4,9H2,(H,10,11)(H,12,13)/t6-/m0/s1
IUPAC Name
(2S)-2-amino-6-methylideneheptanedioic acid
SMILES
N[C@@H](CCCC(=C)C(O)=O)C(O)=O

References

General References
Not Available
PubChem Compound
445478
PubChem Substance
46508095
ChemSpider
393109
ZINC
ZINC000002046788
PDBe Ligand
2NP
PDB Entries
1f06

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 Solubility22.0 mg/mLALOGPS
logP-2.9ALOGPS
logP-1.9ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)2.16ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.87 m3·mol-1ChemAxon
Polarizability18.62 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6658
Blood Brain Barrier-0.5375
Caco-2 permeable-0.7424
P-glycoprotein substrateNon-substrate0.5854
P-glycoprotein inhibitor INon-inhibitor0.9571
P-glycoprotein inhibitor IINon-inhibitor0.9783
Renal organic cation transporterNon-inhibitor0.9261
CYP450 2C9 substrateNon-substrate0.8878
CYP450 2D6 substrateNon-substrate0.8468
CYP450 3A4 substrateNon-substrate0.6995
CYP450 1A2 substrateNon-inhibitor0.8653
CYP450 2C9 inhibitorNon-inhibitor0.8969
CYP450 2D6 inhibitorNon-inhibitor0.9191
CYP450 2C19 inhibitorNon-inhibitor0.9213
CYP450 3A4 inhibitorNon-inhibitor0.8951
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9873
Ames testNon AMES toxic0.7844
CarcinogenicityNon-carcinogens0.8976
BiodegradationReady biodegradable0.9339
Rat acute toxicity1.7492 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9584
hERG inhibition (predictor II)Non-inhibitor0.9793
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Kind
Protein
Organism
Corynebacterium glutamicum (strain ATCC 13032 / DSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025)
Pharmacological action
Unknown
General Function
Diaminopimelate dehydrogenase activity
Specific Function
Catalyzes the reversible NADPH-dependent reductive amination of L-2-amino-6-oxopimelate, the acyclic form of L-tetrahydrodipicolinate, to generate the meso compound, D,L-2,6-diaminopimelate. Probab...
Gene Name
ddh
Uniprot ID
P04964
Uniprot Name
Meso-diaminopimelate D-dehydrogenase
Molecular Weight
35199.135 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52