NAV

N-Pyridoxyl-1-Amino-Cyclopropanecarboxylic Acid-5-Monophosphate

Identification

Generic Name
N-Pyridoxyl-1-Amino-Cyclopropanecarboxylic Acid-5-Monophosphate
DrugBank Accession Number
DB02849
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 332.2463
Monoisotopic: 332.07733742
Chemical Formula
C12H17N2O7P
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
U2,2-dialkylglycine decarboxylaseNot AvailablePseudomonas cepacia
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
Alpha amino acids / 1-aminocyclopropane-1-carboxylic acids and derivatives / Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Aralkylamines / Cyclopropanecarboxylic acids / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives
show 7 more
Substituents
1-aminocyclopropane-1-carboxylic acid or derivatives / Alkyl phosphate / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle
show 22 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
ZMHRUAWWUAOOQN-UHFFFAOYSA-N
InChI
InChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)
IUPAC Name
1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopropane-1-carboxylic acid
SMILES
CC1=NC=C(COP(O)(O)=O)C(CNC2(CC2)C(O)=O)=C1O

References

General References
Not Available
PubChem Compound
4324
PubChem Substance
46507390
ChemSpider
4172
ZINC
ZINC000002046991
PDBe Ligand
5PA
PDB Entries
1d7r / 1j0b / 1j0d / 4d96

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 Solubility2.09 mg/mLALOGPS
logP-2ALOGPS
logP-4.5Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)0.96Chemaxon
pKa (Strongest Basic)9.28Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area149.21 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity74.75 m3·mol-1Chemaxon
Polarizability30.02 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9817
Blood Brain Barrier-0.9405
Caco-2 permeable-0.6662
P-glycoprotein substrateSubstrate0.7353
P-glycoprotein inhibitor INon-inhibitor0.8571
P-glycoprotein inhibitor IINon-inhibitor0.9478
Renal organic cation transporterNon-inhibitor0.8987
CYP450 2C9 substrateNon-substrate0.6497
CYP450 2D6 substrateNon-substrate0.7922
CYP450 3A4 substrateNon-substrate0.5821
CYP450 1A2 substrateNon-inhibitor0.7115
CYP450 2C9 inhibitorNon-inhibitor0.789
CYP450 2D6 inhibitorNon-inhibitor0.849
CYP450 2C19 inhibitorNon-inhibitor0.7135
CYP450 3A4 inhibitorNon-inhibitor0.8629
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9233
Ames testNon AMES toxic0.6032
CarcinogenicityNon-carcinogens0.8933
BiodegradationNot ready biodegradable0.8387
Rat acute toxicity2.3867 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6603
hERG inhibition (predictor II)Non-inhibitor0.6231
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-MSsplash10-000b-9261000000-139d4744b92875f8afb0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0149000000-65e066e993a711b2bd75
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001j-7089000000-ce40d62cecd1cf0e10e5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0890000000-7cff47ed38f5658b7828
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-b37d362d72a645ee2bde
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-6a3ee837e8a20d55f6fb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00e9-4900000000-e4088e8389375e3f627c
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]-158.01378
predicted
DeepCCS 1.0 (2019)
[M+H]+160.37178
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.07217
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 2,2-dialkylglycine decarboxylase
Kind
Protein
Organism
Pseudomonas cepacia
Pharmacological action
Unknown
General Function
Transaminase activity
Specific Function
The dialkylglycine decarboxylase is of interest because it normally catalyzes both decarboxylation and amino transfer. It may be more properly described as a decarboxylating aminotransferase rather...
Gene Name
dgdA
Uniprot ID
P16932
Uniprot Name
2,2-dialkylglycine decarboxylase
Molecular Weight
46443.91 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