3-(1-Aminoethyl)Nonanedioic Acid
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Identification
- Generic Name
- 3-(1-Aminoethyl)Nonanedioic Acid
- DrugBank Accession Number
- DB02941
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 231.2887
Monoisotopic: 231.147058165 - Chemical Formula
- C11H21NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UATP-dependent dethiobiotin synthetase BioD 1 Not Available Escherichia coli (strain K12) - 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 / Methyl-branched fatty acids / Amino fatty acids / Dicarboxylic acids and derivatives / Amino acids / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- 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
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NHQUUILSXUJSSP-IUCAKERBSA-N
- InChI
- InChI=1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1
- IUPAC Name
- (3S)-3-[(1S)-1-aminoethyl]nonanedioic acid
- SMILES
- [H][C@@](C)(N)[C@@]([H])(CCCCCC(O)=O)CC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5497016
- PubChem Substance
- 46505402
- ChemSpider
- 4593631
- ZINC
- ZINC000003870892
- PDBe Ligand
- IKT
- PDB Entries
- 1dae / 6itd
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 1.27 mg/mL ALOGPS logP -2 ALOGPS logP -1.5 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 3.98 Chemaxon pKa (Strongest Basic) 10.46 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 100.62 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 59.02 m3·mol-1 Chemaxon Polarizability 25.35 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 + 0.6421 Blood Brain Barrier + 0.8589 Caco-2 permeable - 0.7322 P-glycoprotein substrate Non-substrate 0.6291 P-glycoprotein inhibitor I Non-inhibitor 0.9732 P-glycoprotein inhibitor II Non-inhibitor 0.9552 Renal organic cation transporter Non-inhibitor 0.9248 CYP450 2C9 substrate Non-substrate 0.8315 CYP450 2D6 substrate Non-substrate 0.8537 CYP450 3A4 substrate Non-substrate 0.73 CYP450 1A2 substrate Non-inhibitor 0.7 CYP450 2C9 inhibitor Non-inhibitor 0.9554 CYP450 2D6 inhibitor Non-inhibitor 0.9653 CYP450 2C19 inhibitor Non-inhibitor 0.9796 CYP450 3A4 inhibitor Non-inhibitor 0.9613 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9945 Ames test Non AMES toxic 0.958 Carcinogenicity Non-carcinogens 0.8918 Biodegradation Ready biodegradable 0.5851 Rat acute toxicity 1.4411 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9708 hERG inhibition (predictor II) Non-inhibitor 0.9422
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9200000000-a721b91c63987104a52a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014j-0940000000-db0c0065e29118c2e8a0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03e9-0490000000-7df5e1c1a2196096327c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01wk-7900000000-539c24803805cacbfe90 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0920000000-915e67f85180e11f5a54 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01oy-6900000000-771867c84f0d075b9161 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000t-9200000000-79eef40c4b80baf8a1cd 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]- 160.39589 predictedDeepCCS 1.0 (2019) [M+H]+ 162.75389 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.84753 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Magnesium ion binding
- Specific Function
- Catalyzes a mechanistically unusual reaction, the ATP-dependent insertion of CO2 between the N7 and N8 nitrogen atoms of 7,8-diaminopelargonic acid (DAPA) to form an ureido ring. Only CTP can parti...
- Gene Name
- bioD1
- Uniprot ID
- P13000
- Uniprot Name
- ATP-dependent dethiobiotin synthetase BioD 1
- Molecular Weight
- 24139.38 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52