7-Keto-8-Aminopelargonic Acid
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Identification
- Generic Name
- 7-Keto-8-Aminopelargonic Acid
- DrugBank Accession Number
- DB02274
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 187.2362
Monoisotopic: 187.120843415 - Chemical Formula
- C9H17NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAdenosylmethionine-8-amino-7-oxononanoate aminotransferase 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
- 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 / Alpha-amino ketones / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Alpha-aminoketone / Amine / Amino acid / Amino acid or derivatives / Amino fatty acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- D0SI1JMK5I
- CAS number
- 4707-58-8
- InChI Key
- GUAHPAJOXVYFON-ZETCQYMHSA-N
- InChI
- InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1
- IUPAC Name
- (8S)-8-amino-7-oxononanoic acid
- SMILES
- [H][C@@](C)(N)C(=O)CCCCCC(O)=O
References
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 3.84 mg/mL ALOGPS logP -2 ALOGPS logP -1.3 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 4.45 Chemaxon pKa (Strongest Basic) 8.08 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 80.39 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 48.74 m3·mol-1 Chemaxon Polarizability 20.48 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 + 0.9143 Blood Brain Barrier + 0.788 Caco-2 permeable - 0.7162 P-glycoprotein substrate Non-substrate 0.6218 P-glycoprotein inhibitor I Non-inhibitor 0.943 P-glycoprotein inhibitor II Non-inhibitor 0.8168 Renal organic cation transporter Non-inhibitor 0.9196 CYP450 2C9 substrate Non-substrate 0.823 CYP450 2D6 substrate Non-substrate 0.83 CYP450 3A4 substrate Non-substrate 0.7318 CYP450 1A2 substrate Non-inhibitor 0.6873 CYP450 2C9 inhibitor Non-inhibitor 0.9606 CYP450 2D6 inhibitor Non-inhibitor 0.9473 CYP450 2C19 inhibitor Non-inhibitor 0.9675 CYP450 3A4 inhibitor Non-inhibitor 0.9574 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9837 Ames test Non AMES toxic 0.9406 Carcinogenicity Non-carcinogens 0.8857 Biodegradation Ready biodegradable 0.6513 Rat acute toxicity 1.6111 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9547 hERG inhibition (predictor II) Non-inhibitor 0.9244
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9100000000-17c3ede7bedfb36ba628 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0g4j-4900000000-116124299b6e0de0dbdf Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-edad52ed7fbc84e20071 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05mn-9300000000-9e2283f66728cbc94c3a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05rd-6900000000-266b43a44f752644ae91 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002e-9300000000-f115b47c38fd02b46bbc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05mp-9100000000-88808ea979cf6ac07238 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]- 152.5259124 predictedDarkChem Lite v0.1.0 [M-H]- 152.5402124 predictedDarkChem Lite v0.1.0 [M-H]- 142.81667 predictedDeepCCS 1.0 (2019) [M+H]+ 154.2252124 predictedDarkChem Lite v0.1.0 [M+H]+ 154.3494124 predictedDarkChem Lite v0.1.0 [M+H]+ 145.21223 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.1746124 predictedDarkChem Lite v0.1.0 [M+Na]+ 153.3053124 predictedDarkChem Lite v0.1.0 [M+Na]+ 152.60133 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Catalyzes the transfer of the alpha-amino group from S-adenosyl-L-methionine (SAM) to 7-keto-8-aminopelargonic acid (KAPA) to form 7,8-diaminopelargonic acid (DAPA). It is the only animotransferase...
- Gene Name
- bioA
- Uniprot ID
- P12995
- Uniprot Name
- Adenosylmethionine-8-amino-7-oxononanoate aminotransferase
- Molecular Weight
- 47335.21 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14