Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYROPHOSPHATE
- DrugBank Accession Number
- DB07782
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYROPHOSPHATE (DB07782)
- Weight
- Average: 353.0864
Monoisotopic: 352.978957264 - Chemical Formula
- C6H8F3N3O7P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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 organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organic oxoanionic compounds
- Sub Class
- Organic pyrophosphates
- Direct Parent
- Organic pyrophosphates
- Alternative Parents
- Monoalkyl phosphates / Aminopyrimidines and derivatives / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Organofluorides / Organic oxides show 2 more
- Substituents
- Alkyl fluoride / Alkyl halide / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound, aminopyrimidine, alkyl diphosphate (CHEBI:42508)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UKNJCTHTCAKKNG-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15)
- IUPAC Name
- [({[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
- SMILES
- NC1=NC(=NC=C1CO[P@@](O)(=O)OP(O)(O)=O)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1722
- PubChem Substance
- 99444253
- ChemSpider
- 1659
- ZINC
- ZINC000013517846
- PDBe Ligand
- FQP
- PDB Entries
- 1g4p
Clinical Trials
- Clinical Trials
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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 1.63 mg/mL ALOGPS logP 0.65 ALOGPS logP -0.64 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 1.66 Chemaxon pKa (Strongest Basic) 2.39 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 165.09 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 61.93 m3·mol-1 Chemaxon Polarizability 23.87 Å3 Chemaxon Number of Rings 1 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 - 0.8481 Blood Brain Barrier + 0.9193 Caco-2 permeable - 0.5982 P-glycoprotein substrate Non-substrate 0.8085 P-glycoprotein inhibitor I Non-inhibitor 0.9161 P-glycoprotein inhibitor II Non-inhibitor 0.9802 Renal organic cation transporter Non-inhibitor 0.9326 CYP450 2C9 substrate Non-substrate 0.8471 CYP450 2D6 substrate Non-substrate 0.8339 CYP450 3A4 substrate Non-substrate 0.7544 CYP450 1A2 substrate Non-inhibitor 0.6696 CYP450 2C9 inhibitor Non-inhibitor 0.8781 CYP450 2D6 inhibitor Non-inhibitor 0.8604 CYP450 2C19 inhibitor Non-inhibitor 0.7724 CYP450 3A4 inhibitor Non-inhibitor 0.7587 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9742 Ames test Non AMES toxic 0.6097 Carcinogenicity Non-carcinogens 0.8391 Biodegradation Not ready biodegradable 0.9946 Rat acute toxicity 2.4976 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9764 hERG inhibition (predictor II) Non-inhibitor 0.8915
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9431000000-b5aca84ed2bb93626bae Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-b14bb6188d68c7bd2340 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0209000000-b8d39ae4374061a0f760 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ufr-5019000000-35c544bd16484f8171cb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0039000000-ecb2c0b2c318b43c86d7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-29168cf7dac0e2108d4d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0umi-1940000000-6e094cdadebed5377044 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]- 154.86671 predictedDeepCCS 1.0 (2019) [M+H]+ 157.26686 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.59062 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:25 / Updated at June 12, 2020 16:52