NAV

4-Methyl-5-Hydroxyethylthiazole Phosphate

Identification

Generic Name
4-Methyl-5-Hydroxyethylthiazole Phosphate
DrugBank Accession Number
DB03145
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 223.187
Monoisotopic: 223.006815015
Chemical Formula
C6H10NO4PS
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
UThiamine-phosphate synthaseNot 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
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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 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Thiazoles
Direct Parent
4,5-disubstituted thiazoles
Alternative Parents
Monoalkyl phosphates / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
4,5-disubstituted 1,3-thiazole / Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Monoalkyl phosphate / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
1,3-thiazole, monoalkyl phosphate (CHEBI:17857) / Thiazole alkaloids (C04327)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OCYMERZCMYJQQO-UHFFFAOYSA-N
InChI
InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)
IUPAC Name
[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phosphonic acid
SMILES
CC1=C(CCOP(O)(O)=O)SC=N1

References

General References
Not Available
KEGG Compound
C04327
PubChem Compound
1137
PubChem Substance
46508962
ChemSpider
1105
ChEBI
17857
ZINC
ZINC000001529922
PDBe Ligand
TZP
PDB Entries
1esq / 1g67 / 1g69 / 1g6c

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 Solubility2.73 mg/mLALOGPS
logP0.09ALOGPS
logP-0.51Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.61Chemaxon
pKa (Strongest Basic)2.58Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area79.65 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity48.2 m3·mol-1Chemaxon
Polarizability19.25 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.882
Blood Brain Barrier+0.9539
Caco-2 permeable-0.5888
P-glycoprotein substrateNon-substrate0.6554
P-glycoprotein inhibitor INon-inhibitor0.9106
P-glycoprotein inhibitor IINon-inhibitor0.9963
Renal organic cation transporterNon-inhibitor0.8386
CYP450 2C9 substrateNon-substrate0.6846
CYP450 2D6 substrateNon-substrate0.8078
CYP450 3A4 substrateNon-substrate0.5579
CYP450 1A2 substrateNon-inhibitor0.6872
CYP450 2C9 inhibitorNon-inhibitor0.7281
CYP450 2D6 inhibitorNon-inhibitor0.8819
CYP450 2C19 inhibitorNon-inhibitor0.6878
CYP450 3A4 inhibitorNon-inhibitor0.9633
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7678
Ames testNon AMES toxic0.6461
CarcinogenicityNon-carcinogens0.9033
BiodegradationNot ready biodegradable0.7341
Rat acute toxicity2.6085 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9684
hERG inhibition (predictor II)Non-inhibitor0.8413
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-MSsplash10-0002-9300000000-4b265fbb33f5d2a284a5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00b9-1950000000-0a02877206dd913cb840
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-4090000000-ce6687973815d6b1eced
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00or-7900000000-a3b862e5a078226781f0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-886f13031f45f6f99280
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aou-9100000000-7a4a2dd9479573c2e4a2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-bcba9085f798d390d292
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]-133.71375
predicted
DeepCCS 1.0 (2019)
[M+H]+136.53088
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.83177
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Thiamine-phosphate synthase
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Thiamine-phosphate diphosphorylase activity
Specific Function
Condenses 4-methyl-5-(beta-hydroxyethyl)thiazole monophosphate (THZ-P) and 2-methyl-4-amino-5-hydroxymethyl pyrimidine pyrophosphate (HMP-PP) to form thiamine monophosphate (TMP). Is also able to u...
Gene Name
thiE
Uniprot ID
P39594
Uniprot Name
Thiamine-phosphate synthase
Molecular Weight
23680.755 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