7-(Carboxyamino)-8-Amino-Nonanoic Acid
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Identification
- Generic Name
- 7-(Carboxyamino)-8-Amino-Nonanoic Acid
- DrugBank Accession Number
- DB03624
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 232.2768
Monoisotopic: 232.142307138 - Chemical Formula
- C10H20N2O4
- 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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Medium-chain fatty acids
- Alternative Parents
- Methyl-branched fatty acids / Amino fatty acids / Organic carbonic acids and derivatives / Carbamic acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines show 2 more
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Amino acid or derivatives / Amino fatty acid / Branched fatty acid / Carbamic acid / Carbamic acid derivative / Carbonic acid derivative / Carbonyl group show 14 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
- OQNJZSIPDMTUAJ-JGVFFNPUSA-N
- InChI
- InChI=1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/t7-,8+/m0/s1
- IUPAC Name
- (7R,8S)-8-amino-7-(carboxyamino)nonanoic acid
- SMILES
- C[C@H](N)[C@@H](CCCCCC(O)=O)NC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444640
- PubChem Substance
- 46505130
- ChemSpider
- 392515
- ZINC
- ZINC000002046976
- PDBe Ligand
- DSD
- PDB Entries
- 1daf / 1dag / 1dai / 6cve
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 3.33 mg/mL ALOGPS logP -2.5 ALOGPS logP -1.8 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 3.71 Chemaxon pKa (Strongest Basic) 9.45 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 112.65 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 57.6 m3·mol-1 Chemaxon Polarizability 24.62 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 - 0.6974 Blood Brain Barrier + 0.8633 Caco-2 permeable - 0.8016 P-glycoprotein substrate Substrate 0.5673 P-glycoprotein inhibitor I Non-inhibitor 0.9425 P-glycoprotein inhibitor II Non-inhibitor 0.9803 Renal organic cation transporter Non-inhibitor 0.9469 CYP450 2C9 substrate Non-substrate 0.7931 CYP450 2D6 substrate Non-substrate 0.8311 CYP450 3A4 substrate Non-substrate 0.709 CYP450 1A2 substrate Non-inhibitor 0.8384 CYP450 2C9 inhibitor Non-inhibitor 0.919 CYP450 2D6 inhibitor Non-inhibitor 0.9534 CYP450 2C19 inhibitor Non-inhibitor 0.9429 CYP450 3A4 inhibitor Non-inhibitor 0.9516 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9933 Ames test Non AMES toxic 0.8515 Carcinogenicity Non-carcinogens 0.9043 Biodegradation Not ready biodegradable 0.8975 Rat acute toxicity 1.9406 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9745 hERG inhibition (predictor II) Non-inhibitor 0.9608
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00kf-7900000000-6960de60c740a9c66a10 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0159-0590000000-6cc4ca95482df0ea6af8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03l0-2790000000-833f08432046e74d4048 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00du-3910000000-4f3eff697eb6bf44a1b9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0629-5910000000-26df0961279f73d61d90 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9600000000-814bdceff1d190541127 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0603-9400000000-0ef32cd7b0e4956c6019 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]- 155.50853 predictedDeepCCS 1.0 (2019) [M+H]+ 157.86656 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.9598 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