1'-Deazo-Thiamin Diphosphate
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Identification
- Generic Name
- 1'-Deazo-Thiamin Diphosphate
- DrugBank Accession Number
- DB01658
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 423.318
Monoisotopic: 423.041893691 - Chemical Formula
- C13H19N3O7P2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 / Aminopyridines and derivatives / 4,5-disubstituted thiazoles / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds show 3 more
- Substituents
- 4,5-disubstituted 1,3-thiazole / Alkyl phosphate / Amine / Aminopyridine / Aromatic heteromonocyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JHNXLHRDUXBCJW-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H19N3O7P2S/c1-9-3-4-11(13(14)15-9)7-16-8-26-12(10(16)2)5-6-22-25(20,21)23-24(17,18)19/h3-4,8H,5-7H2,1-2H3,(H4-,14,15,17,18,19,20,21)
- IUPAC Name
- 3-[(2-amino-6-methylpyridin-3-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
- SMILES
- CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=CC=C(C)N=C1N
References
- General References
- Not Available
- External Links
- PDB Entries
- 1tkb
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 0.157 mg/mL ALOGPS logP -0.88 ALOGPS logP -6.1 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 0.78 Chemaxon pKa (Strongest Basic) 8.24 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 158.91 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 95.17 m3·mol-1 Chemaxon Polarizability 37.35 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 - 0.9991 Blood Brain Barrier + 0.9185 Caco-2 permeable - 0.5574 P-glycoprotein substrate Non-substrate 0.5425 P-glycoprotein inhibitor I Non-inhibitor 0.9236 P-glycoprotein inhibitor II Non-inhibitor 0.9453 Renal organic cation transporter Non-inhibitor 0.8564 CYP450 2C9 substrate Non-substrate 0.8308 CYP450 2D6 substrate Non-substrate 0.8148 CYP450 3A4 substrate Non-substrate 0.6365 CYP450 1A2 substrate Non-inhibitor 0.7333 CYP450 2C9 inhibitor Non-inhibitor 0.7484 CYP450 2D6 inhibitor Non-inhibitor 0.8677 CYP450 2C19 inhibitor Non-inhibitor 0.7037 CYP450 3A4 inhibitor Non-inhibitor 0.9729 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8603 Ames test Non AMES toxic 0.6085 Carcinogenicity Non-carcinogens 0.908 Biodegradation Not ready biodegradable 0.7694 Rat acute toxicity 2.6182 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8781 hERG inhibition (predictor II) Non-inhibitor 0.5906
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]- 174.32387 predictedDeepCCS 1.0 (2019) [M+H]+ 176.80171 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.09315 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51