Trifluoro-thiamin phosphate
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Identification
- Generic Name
- Trifluoro-thiamin phosphate
- DrugBank Accession Number
- DB02254
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 397.29
Monoisotopic: 397.034721741 - Chemical Formula
- C12H13F3N4O4PS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThiamine-phosphate synthase Not Available Bacillus 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 thiamine phosphates. These are thiamine derivatives in which the hydroxyl group of the ethanol moiety is substituted by a phosphate group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Thiamine phosphates
- Alternative Parents
- Aminopyrimidines and derivatives / 4,5-disubstituted thiazoles / Imidolactams / Alkyl phosphates / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Organofluorides show 4 more
- Substituents
- 4,5-disubstituted 1,3-thiazole / Alkyl fluoride / Alkyl halide / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Azole / Heteroaromatic compound show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound, aminopyrimidine, 1,3-thiazole, monoalkyl phosphate (CHEBI:42591)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZIBIECXVPMYJCV-UHFFFAOYSA-M
- InChI
- InChI=1S/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1
- IUPAC Name
- 3-{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl}-4-methyl-5-[2-(phosphonatooxy)ethyl]-1,3-thiazol-3-ium
- SMILES
- CC1=C(CCOP([O-])([O-])=O)SC=[N+]1CC1=CN=C(N=C1N)C(F)(F)F
References
- General References
- Not Available
- External Links
- PDB Entries
- 1g4t
Clinical Trials
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
Property Value Source Water Solubility 0.0178 mg/mL ALOGPS logP -0.25 ALOGPS logP -2.8 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 1.41 Chemaxon pKa (Strongest Basic) 2.01 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 128.1 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 83.04 m3·mol-1 Chemaxon Polarizability 32.29 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7458 Blood Brain Barrier + 0.9784 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.6651 P-glycoprotein inhibitor I Non-inhibitor 0.8689 P-glycoprotein inhibitor II Non-inhibitor 0.8954 Renal organic cation transporter Non-inhibitor 0.7838 CYP450 2C9 substrate Non-substrate 0.8473 CYP450 2D6 substrate Non-substrate 0.808 CYP450 3A4 substrate Non-substrate 0.5865 CYP450 1A2 substrate Non-inhibitor 0.6065 CYP450 2C9 inhibitor Non-inhibitor 0.6125 CYP450 2D6 inhibitor Non-inhibitor 0.7981 CYP450 2C19 inhibitor Non-inhibitor 0.5 CYP450 3A4 inhibitor Non-inhibitor 0.7856 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6118 Ames test Non AMES toxic 0.5853 Carcinogenicity Non-carcinogens 0.907 Biodegradation Not ready biodegradable 0.941 Rat acute toxicity 2.7343 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9195 hERG inhibition (predictor II) Non-inhibitor 0.5783
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.91168 predictedDeepCCS 1.0 (2019) [M+H]+ 174.30725 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.94627 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThiamine-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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52