7-Keto-8-Aminopelargonic Acid

Identification

Generic Name
7-Keto-8-Aminopelargonic Acid
DrugBank Accession Number
DB02274
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 187.2362
Monoisotopic: 187.120843415
Chemical Formula
C9H17NO3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAdenosylmethionine-8-amino-7-oxononanoate aminotransferaseNot AvailableEscherichia 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
Medicalerrors
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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
Not Available
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

General References
Not Available
PubChem Compound
448124
PubChem Substance
46507728
ChemSpider
395028
ChEBI
149468
ZINC
ZINC000001532843
PDBe Ligand
KAP
PDB Entries
1qj3 / 3du4 / 3fmi / 4a0h / 4cxq

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 Solubility3.84 mg/mLALOGPS
logP-2ALOGPS
logP-1.3ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)4.45ChemAxon
pKa (Strongest Basic)8.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity48.74 m3·mol-1ChemAxon
Polarizability20.48 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9143
Blood Brain Barrier+0.788
Caco-2 permeable-0.7162
P-glycoprotein substrateNon-substrate0.6218
P-glycoprotein inhibitor INon-inhibitor0.943
P-glycoprotein inhibitor IINon-inhibitor0.8168
Renal organic cation transporterNon-inhibitor0.9196
CYP450 2C9 substrateNon-substrate0.823
CYP450 2D6 substrateNon-substrate0.83
CYP450 3A4 substrateNon-substrate0.7318
CYP450 1A2 substrateNon-inhibitor0.6873
CYP450 2C9 inhibitorNon-inhibitor0.9606
CYP450 2D6 inhibitorNon-inhibitor0.9473
CYP450 2C19 inhibitorNon-inhibitor0.9675
CYP450 3A4 inhibitorNon-inhibitor0.9574
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9837
Ames testNon AMES toxic0.9406
CarcinogenicityNon-carcinogens0.8857
BiodegradationReady biodegradable0.6513
Rat acute toxicity1.6111 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9547
hERG inhibition (predictor II)Non-inhibitor0.9244
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

Drugtargets
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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
  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 13:24 / Updated on July 02, 2020 13:14