Nd1-Phosphonohistidine

Identification

Name
Nd1-Phosphonohistidine
Accession Number
DB01899
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 236.1424
Monoisotopic: 236.043631989
Chemical Formula
C6H11N3O5P
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPhosphocarrier protein HPrNot AvailableBacillus subtilis (strain 168)
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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 histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Histidine and derivatives
Alternative Parents
L-alpha-amino acids / Aralkylamines / N-substituted imidazoles / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organic oxides
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Substituents
Alpha-amino acid / Amine / Amino acid / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid / Heteroaromatic compound
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VOHVXLVXSYAFOA-YFKPBYRVSA-O
InChI
InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p+1/t5-/m0/s1
IUPAC Name
5-[(2S)-2-amino-2-carboxyethyl]-1-phosphono-1H-imidazol-3-ium
SMILES
N[[email protected]@H](CC1=C[NH+]=CN1P(O)(O)=O)C(O)=O

References

General References
Not Available
PubChem Compound
17754026
PubChem Substance
46505908
ChemSpider
16744032
PDBe Ligand
HIP
PDB Entries
1jem / 1nsp / 1nsq / 1pfh / 2vme / 4uhn / 6e4z

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 Solubility1.79 mg/mLALOGPS
logP-1.7ALOGPS
logP-6ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)0.56ChemAxon
pKa (Strongest Basic)8.98ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area139.92 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.1 m3·mol-1ChemAxon
Polarizability19.8 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9888
Blood Brain Barrier-0.5112
Caco-2 permeable-0.65
P-glycoprotein substrateNon-substrate0.6489
P-glycoprotein inhibitor INon-inhibitor0.9732
P-glycoprotein inhibitor IINon-inhibitor0.9958
Renal organic cation transporterNon-inhibitor0.9643
CYP450 2C9 substrateNon-substrate0.7483
CYP450 2D6 substrateNon-substrate0.8186
CYP450 3A4 substrateNon-substrate0.7201
CYP450 1A2 substrateNon-inhibitor0.8654
CYP450 2C9 inhibitorNon-inhibitor0.9009
CYP450 2D6 inhibitorNon-inhibitor0.9056
CYP450 2C19 inhibitorNon-inhibitor0.8898
CYP450 3A4 inhibitorNon-inhibitor0.9333
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9959
Ames testNon AMES toxic0.5747
CarcinogenicityNon-carcinogens0.8986
BiodegradationReady biodegradable0.7872
Rat acute toxicity2.3468 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9693
hERG inhibition (predictor II)Non-inhibitor0.8844
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

Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
General (non sugar-specific) component of the phosphoenolpyruvate-dependent sugar phosphotransferase system (sugar PTS). This major carbohydrate active-transport system catalyzes the phosphorylatio...
Gene Name
ptsH
Uniprot ID
P08877
Uniprot Name
Phosphocarrier protein HPr
Molecular Weight
9189.285 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 07:24 / Updated on June 12, 2020 10:52

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