3'-Deazo-Thiamin Diphosphate
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Identification
- Generic Name
- 3'-Deazo-Thiamin Diphosphate
- DrugBank Accession Number
- DB02814
- 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 / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Organic zwitterions show 2 more
- Substituents
- 4,5-disubstituted 1,3-thiazole / Alkyl phosphate / Amine / Aminopyridine / Aromatic heteromonocyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Methylpyridine show 14 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
- NWZZJKMZTWGIFE-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H19N3O7P2S/c1-9-5-12(14)11(6-15-9)7-16-8-26-13(10(16)2)3-4-22-25(20,21)23-24(17,18)19/h5-6,8H,3-4,7H2,1-2H3,(H4-,14,15,17,18,19,20,21)
- IUPAC Name
- 3-[(4-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=C(N)C=C(C)N=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1tka
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 0.138 mg/mL ALOGPS logP -1.1 ALOGPS logP -5.7 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 1.78 Chemaxon pKa (Strongest Basic) 9.07 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 158.91 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 94.86 m3·mol-1 Chemaxon Polarizability 37.33 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 - 0.9995 Blood Brain Barrier + 0.8849 Caco-2 permeable - 0.5698 P-glycoprotein substrate Non-substrate 0.5689 P-glycoprotein inhibitor I Non-inhibitor 0.8846 P-glycoprotein inhibitor II Non-inhibitor 0.9442 Renal organic cation transporter Non-inhibitor 0.8451 CYP450 2C9 substrate Non-substrate 0.8506 CYP450 2D6 substrate Non-substrate 0.8096 CYP450 3A4 substrate Non-substrate 0.6018 CYP450 1A2 substrate Non-inhibitor 0.7341 CYP450 2C9 inhibitor Non-inhibitor 0.7554 CYP450 2D6 inhibitor Non-inhibitor 0.8691 CYP450 2C19 inhibitor Non-inhibitor 0.6926 CYP450 3A4 inhibitor Non-inhibitor 0.9627 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8613 Ames test Non AMES toxic 0.5945 Carcinogenicity Non-carcinogens 0.8965 Biodegradation Not ready biodegradable 0.9363 Rat acute toxicity 2.6497 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8986 hERG inhibition (predictor II) Non-inhibitor 0.576
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9624000000-ac45730e08253b63986b 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]- 181.68105 predictedDeepCCS 1.0 (2019) [M+H]+ 184.07661 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.57405 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52