2,6-Diaminopimelic Acid
Star0
Identification
- Generic Name
- 2,6-Diaminopimelic Acid
- DrugBank Accession Number
- DB03590
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 190.1971
Monoisotopic: 190.095356946 - Chemical Formula
- C7H14N2O4
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase Not Available Escherichia coli (strain K12) UMeso-diaminopimelate D-dehydrogenase Not Available Corynebacterium 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
- 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 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 / Amino fatty acids / Dicarboxylic acids and derivatives / Amino acids / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Amino fatty acid / Carbonyl group / Carboxylic acid / Dicarboxylic acid or derivatives / Fatty acid / Fatty acyl / Hydrocarbon derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- 2,6-diaminopimelic acid (CHEBI:16026) / Dicarboxylic acids (LMFA01170102)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- K3I8AN6S7F
- CAS number
- Not Available
- InChI Key
- GMKMEZVLHJARHF-WHFBIAKZSA-N
- InChI
- InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
- IUPAC Name
- (2S,6S)-2,6-diaminoheptanedioic acid
- SMILES
- N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001370
- KEGG Compound
- C00666
- PubChem Compound
- 439283
- PubChem Substance
- 46506904
- ChemSpider
- 388416
- ChEBI
- 57609
- ZINC
- ZINC000001532712
- PDBe Ligand
- API
Clinical Trials
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 14.1 mg/mL ALOGPS logP -4.1 ALOGPS logP -5.5 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 1.85 Chemaxon pKa (Strongest Basic) 9.83 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 126.64 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 43.64 m3·mol-1 Chemaxon Polarizability 18.93 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 - 0.7354 Blood Brain Barrier + 0.6515 Caco-2 permeable - 0.8734 P-glycoprotein substrate Non-substrate 0.6551 P-glycoprotein inhibitor I Non-inhibitor 0.9848 P-glycoprotein inhibitor II Non-inhibitor 0.9828 Renal organic cation transporter Non-inhibitor 0.9465 CYP450 2C9 substrate Non-substrate 0.8431 CYP450 2D6 substrate Non-substrate 0.8525 CYP450 3A4 substrate Non-substrate 0.8037 CYP450 1A2 substrate Non-inhibitor 0.9433 CYP450 2C9 inhibitor Non-inhibitor 0.965 CYP450 2D6 inhibitor Non-inhibitor 0.9684 CYP450 2C19 inhibitor Non-inhibitor 0.97 CYP450 3A4 inhibitor Non-inhibitor 0.8785 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9969 Ames test Non AMES toxic 0.7749 Carcinogenicity Non-carcinogens 0.8989 Biodegradation Ready biodegradable 0.8595 Rat acute toxicity 0.9661 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.986 hERG inhibition (predictor II) Non-inhibitor 0.9849
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 150.7948967 predictedDarkChem Lite v0.1.0 [M-H]- 150.8112967 predictedDarkChem Lite v0.1.0 [M-H]- 150.7899967 predictedDarkChem Lite v0.1.0 [M-H]- 139.39354 predictedDeepCCS 1.0 (2019) [M+H]+ 148.9179967 predictedDarkChem Lite v0.1.0 [M+H]+ 148.9377967 predictedDarkChem Lite v0.1.0 [M+H]+ 149.1726967 predictedDarkChem Lite v0.1.0 [M+H]+ 141.78911 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.3848967 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.4337967 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.3667967 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.15666 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Udp-n-acetylmuramoylalanyl-d-glutamate-2,6-diaminopimelate ligase activity
- Specific Function
- Catalyzes the addition of meso-diaminopimelic acid to the nucleotide precursor UDP-N-acetylmuramoyl-L-alanyl-D-glutamate (UMAG) in the biosynthesis of bacterial cell-wall peptidoglycan. Is also abl...
- Gene Name
- murE
- Uniprot ID
- P22188
- Uniprot Name
- UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase
- Molecular Weight
- 53343.13 Da
References
2. DetailsMeso-diaminopimelate D-dehydrogenase
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52