NAV

N-Pyridoxyl-7-Keto-8-Aminopelargonic Acid-5'-Monophosphate

Identification

Generic Name
N-Pyridoxyl-7-Keto-8-Aminopelargonic Acid-5'-Monophosphate
DrugBank Accession Number
DB03160
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 418.3786
Monoisotopic: 418.150502362
Chemical Formula
C17H27N2O8P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U8-amino-7-oxononanoate synthaseNot 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
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyridoxamine 5'-phosphates. These are heterocyclic aromatic compounds containing a pyridoxamine that carries a phosphate group at the 5'-position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Pyridoxamines
Direct Parent
Pyridoxamine 5'-phosphates
Alternative Parents
Medium-chain fatty acids / Amino fatty acids / Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Hydroxy fatty acids / Aralkylamines / Alpha-amino ketones / Heteroaromatic compounds / Amino acids
show 7 more
Substituents
Alkyl phosphate / Alpha-aminoketone / Amine / Amino acid / Amino acid or derivatives / Amino fatty acid / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YXEXNGWPUWJMIT-NSHDSACASA-N
InChI
InChI=1S/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/t11-/m0/s1
IUPAC Name
(8S)-8-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-7-oxononanoic acid
SMILES
[H][C@@](C)(NCC1=C(COP(O)(O)=O)C=NC(C)=C1O)C(=O)CCCCCC(O)=O

References

General References
Not Available
PubChem Compound
445085
PubChem Substance
46506097
ChemSpider
392829
ZINC
ZINC000005930319
PDBe Ligand
KAM
PDB Entries
1dj9

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 Solubility0.239 mg/mLALOGPS
logP-0.01ALOGPS
logP-0.75Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)1.74Chemaxon
pKa (Strongest Basic)7.82Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area166.28 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity100.24 m3·mol-1Chemaxon
Polarizability40.86 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9743
Blood Brain Barrier-0.796
Caco-2 permeable-0.6623
P-glycoprotein substrateSubstrate0.6883
P-glycoprotein inhibitor INon-inhibitor0.8211
P-glycoprotein inhibitor IINon-inhibitor0.88
Renal organic cation transporterNon-inhibitor0.8795
CYP450 2C9 substrateNon-substrate0.7347
CYP450 2D6 substrateNon-substrate0.7795
CYP450 3A4 substrateNon-substrate0.5756
CYP450 1A2 substrateNon-inhibitor0.7972
CYP450 2C9 inhibitorNon-inhibitor0.8533
CYP450 2D6 inhibitorNon-inhibitor0.8839
CYP450 2C19 inhibitorNon-inhibitor0.7692
CYP450 3A4 inhibitorNon-inhibitor0.8823
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9228
Ames testNon AMES toxic0.6825
CarcinogenicityNon-carcinogens0.9085
BiodegradationNot ready biodegradable0.9345
Rat acute toxicity2.3549 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6981
hERG inhibition (predictor II)Non-inhibitor0.5519
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0019300000-8ba9b860b3ece8e89c18
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00vj-9050300000-018e20f5c0e1e498ee25
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-6bfaaa61da80f2b0a903
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0129100000-a9dd611531e706883731
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-d376f2f90d72269c0dd4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05nr-2901000000-01cf78d4df5ff921d9a3
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-187.25514
predicted
DeepCCS 1.0 (2019)
[M+H]+189.70836
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.86955
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 8-amino-7-oxononanoate synthase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Catalyzes the decarboxylative condensation of pimeloyl-[acyl-carrier protein] and L-alanine to produce 8-amino-7-oxononanoate (AON), [acyl-carrier protein], and carbon dioxide. Can also use pimeloy...
Gene Name
bioF
Uniprot ID
P12998
Uniprot Name
8-amino-7-oxononanoate synthase
Molecular Weight
41593.855 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52