Pyrithiamine Pyrophosphate
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Identification
- Generic Name
- Pyrithiamine Pyrophosphate
- DrugBank Accession Number
- DB04768
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 419.2867
Monoisotopic: 419.08854707 - Chemical Formula
- C14H21N4O7P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThiamin pyrophosphokinase 1 Not Available Humans - 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 / Methylpyridines / Aminopyrimidines and derivatives / Pyridinium derivatives / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds show 3 more
- Substituents
- Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Methylpyridine / Monoalkyl phosphate show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyridinium ion (CHEBI:45395)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZHKSTKOYQKNDSJ-UHFFFAOYSA-O
- InChI
- InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1
- IUPAC Name
- 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridin-1-ium
- SMILES
- CC1=NC=C(C[N+]2=CC=CC(CCO[P@](O)(=O)OP(O)(O)=O)=C2C)C(N)=N1
References
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 0.611 mg/mL ALOGPS logP -1.2 ALOGPS logP -6.8 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 1.78 Chemaxon pKa (Strongest Basic) 6.49 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 168.97 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 99.13 m3·mol-1 Chemaxon Polarizability 37.42 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 - 0.9986 Blood Brain Barrier + 0.9372 Caco-2 permeable - 0.5861 P-glycoprotein substrate Substrate 0.5891 P-glycoprotein inhibitor I Non-inhibitor 0.8551 P-glycoprotein inhibitor II Non-inhibitor 0.8947 Renal organic cation transporter Non-inhibitor 0.7963 CYP450 2C9 substrate Non-substrate 0.7855 CYP450 2D6 substrate Non-substrate 0.8212 CYP450 3A4 substrate Non-substrate 0.6108 CYP450 1A2 substrate Non-inhibitor 0.8093 CYP450 2C9 inhibitor Non-inhibitor 0.8201 CYP450 2D6 inhibitor Non-inhibitor 0.8403 CYP450 2C19 inhibitor Non-inhibitor 0.7882 CYP450 3A4 inhibitor Non-inhibitor 0.9635 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8984 Ames test Non AMES toxic 0.6038 Carcinogenicity Non-carcinogens 0.9033 Biodegradation Not ready biodegradable 0.9161 Rat acute toxicity 2.5527 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8204 hERG inhibition (predictor II) Inhibitor 0.558
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]- 174.10036 predictedDeepCCS 1.0 (2019) [M+H]+ 177.04778 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.53154 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThiamin pyrophosphokinase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thiamine diphosphokinase activity
- Specific Function
- Catalyzes the phosphorylation of thiamine to thiamine pyrophosphate. Can also catalyze the phosphorylation of pyrithiamine to pyrithiamine pyrophosphate.
- Gene Name
- TPK1
- Uniprot ID
- Q9H3S4
- Uniprot Name
- Thiamin pyrophosphokinase 1
- Molecular Weight
- 27265.05 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 11, 2007 17:49 / Updated at June 12, 2020 16:52