NAV

Glycyl-L-a-Aminopimelyl-E-(D-2-Aminoethyl)Phosphonate

Identification

Generic Name
Glycyl-L-a-Aminopimelyl-E-(D-2-Aminoethyl)Phosphonate
DrugBank Accession Number
DB01868
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 338.2741
Monoisotopic: 338.111711553
Chemical Formula
C11H21N3O7P
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
UD-alanyl-D-alanine carboxypeptidaseNot AvailableStreptomyces sp. (strain R61)
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 peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Peptides
Alternative Parents
N-acyl-alpha amino acids / Medium-chain fatty acids / Organic phosphonic acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Carboximidic acids / Organopnictogen compounds / Organophosphorus compounds / Organic oxides
show 4 more
Substituents
Aliphatic acyclic compound / Alpha peptide / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Carbonyl group / Carboximidic acid / Carboximidic acid derivative / Carboxylic acid
show 19 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
DREJXTKPUGMERN-YUMQZZPRSA-M
InChI
InChI=1S/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/p-1/t7-,8-/m0/s1
IUPAC Name
(6S)-6-[(2-amino-1-hydroxyethylidene)amino]-6-carboxy-N-[(1S)-1-phosphonoethyl]hexanimidate
SMILES
[H][C@](C)(N=C([O-])CCCC[C@]([H])(N=C(O)CN)C(O)=O)P(O)(O)=O

References

General References
Not Available
PubChem Compound
131704183
PubChem Substance
46507667
ChemSpider
25059144
PDBe Ligand
RE1
PDB Entries
1mpl

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 Solubility5.52 mg/mLALOGPS
logP-2ALOGPS
logP-2.1Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.58Chemaxon
pKa (Strongest Basic)9.36Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area188.86 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity86.93 m3·mol-1Chemaxon
Polarizability30.82 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.989
Blood Brain Barrier+0.8747
Caco-2 permeable-0.7243
P-glycoprotein substrateNon-substrate0.5212
P-glycoprotein inhibitor INon-inhibitor0.9041
P-glycoprotein inhibitor IINon-inhibitor0.9952
Renal organic cation transporterNon-inhibitor0.9532
CYP450 2C9 substrateNon-substrate0.7489
CYP450 2D6 substrateNon-substrate0.8046
CYP450 3A4 substrateNon-substrate0.6277
CYP450 1A2 substrateNon-inhibitor0.92
CYP450 2C9 inhibitorNon-inhibitor0.869
CYP450 2D6 inhibitorNon-inhibitor0.9386
CYP450 2C19 inhibitorNon-inhibitor0.8689
CYP450 3A4 inhibitorNon-inhibitor0.8764
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9835
Ames testNon AMES toxic0.5945
CarcinogenicityNon-carcinogens0.8533
BiodegradationReady biodegradable0.8186
Rat acute toxicity2.1436 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9389
hERG inhibition (predictor II)Non-inhibitor0.9367
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-167.15865
predicted
DeepCCS 1.0 (2019)
[M+H]+169.51665
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.02852
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. D-alanyl-D-alanine carboxypeptidase
Kind
Protein
Organism
Streptomyces sp. (strain R61)
Pharmacological action
Unknown
General Function
Serine-type d-ala-d-ala carboxypeptidase activity
Specific Function
Catalyzes distinct carboxypeptidation and transpeptidation reactions during the last stages of wall peptidoglycan synthesis. Mistaking a beta-lactam antibiotic molecule for a normal substrate (i.e....
Gene Name
Not Available
Uniprot ID
P15555
Uniprot Name
D-alanyl-D-alanine carboxypeptidase
Molecular Weight
42916.725 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