NAV

L-histidinol phosphate

Identification

Generic Name
L-histidinol phosphate
DrugBank Accession Number
DB03997
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 221.1509
Monoisotopic: 221.056542399
Chemical Formula
C6H12N3O4P
Synonyms
  • phosphoric acid mono-[2-amino-3-(3H-imidazol-4-yl)-propyl]ester
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHistidinol-phosphate aminotransferaseNot AvailableEscherichia coli (strain K12)
UHistidinol-phosphate aminotransferaseNot AvailableThermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
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 phosphoethanolamines. These are compounds containing a phosphate linked to the second carbon of an ethanolamine.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphoric acids and derivatives
Sub Class
Phosphate esters
Direct Parent
Phosphoethanolamines
Alternative Parents
Monoalkyl phosphates / Aralkylamines / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
Substituents
Alkyl phosphate / Amine / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Monoalkyl phosphate
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
phosphoethanolamine (CHEBI:16996)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
25679-93-0
InChI Key
CWNDERHTHMWBSI-YFKPBYRVSA-N
InChI
InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1
IUPAC Name
[(2S)-2-amino-3-(1H-imidazol-4-yl)propoxy]phosphonic acid
SMILES
N[C@H](COP(O)(O)=O)CC1=CNC=N1

References

General References
Not Available
KEGG Compound
C01100
PubChem Compound
439398
PubChem Substance
46508216
ChemSpider
388515
ChEBI
16996
ZINC
ZINC000002042976
PDBe Ligand
HSA
PDB Entries
1fg3 / 1gex / 1uu1 / 5eq9 / 5yht

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 Solubility28.3 mg/mLALOGPS
logP-1.4ALOGPS
logP-2.9Chemaxon
logS-0.89ALOGPS
pKa (Strongest Acidic)1.59Chemaxon
pKa (Strongest Basic)9.67Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area121.46 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity48.5 m3·mol-1Chemaxon
Polarizability19.41 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6072
Blood Brain Barrier+0.8091
Caco-2 permeable-0.6509
P-glycoprotein substrateNon-substrate0.5926
P-glycoprotein inhibitor INon-inhibitor0.9703
P-glycoprotein inhibitor IINon-inhibitor0.9876
Renal organic cation transporterNon-inhibitor0.8464
CYP450 2C9 substrateNon-substrate0.8259
CYP450 2D6 substrateNon-substrate0.8075
CYP450 3A4 substrateNon-substrate0.7423
CYP450 1A2 substrateNon-inhibitor0.8722
CYP450 2C9 inhibitorNon-inhibitor0.8983
CYP450 2D6 inhibitorNon-inhibitor0.9043
CYP450 2C19 inhibitorNon-inhibitor0.888
CYP450 3A4 inhibitorNon-inhibitor0.8719
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9775
Ames testNon AMES toxic0.5937
CarcinogenicityNon-carcinogens0.8833
BiodegradationNot ready biodegradable0.9068
Rat acute toxicity2.2591 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.971
hERG inhibition (predictor II)Non-inhibitor0.9262
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-MSsplash10-01ot-9400000000-333e612fa190153df384
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0190000000-1fde5d9737b3a0f48bc9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1090000000-9d0ddc39592012e26dff
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abc-1910000000-04aed672bdec29c8aced
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ba-9060000000-afec8017edff40666b4a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-8900000000-9397d5a7a3686d3a2211
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-3363eda8f38ea0d68230
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]-135.60092
predicted
DeepCCS 1.0 (2019)
[M+H]+137.99648
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.78198
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Histidinol-phosphate aminotransferase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Not Available
Gene Name
hisC
Uniprot ID
P06986
Uniprot Name
Histidinol-phosphate aminotransferase
Molecular Weight
39359.715 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]
Details2. Histidinol-phosphate aminotransferase
Kind
Protein
Organism
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Not Available
Gene Name
hisC
Uniprot ID
Q9X0D0
Uniprot Name
Histidinol-phosphate aminotransferase
Molecular Weight
39297.6 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