3'-Deazo-Thiamin Diphosphate

Identification

Generic Name
3'-Deazo-Thiamin Diphosphate
DrugBank Accession Number
DB02814
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 423.318
Monoisotopic: 423.041893691
Chemical Formula
C13H19N3O7P2S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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
Medicalerrors
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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
PubChem Compound
5180213
PubChem Substance
46508102
ChemSpider
4352370
PDBe Ligand
N3T
PDB Entries
1tka

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.138 mg/mLALOGPS
logP-1.1ALOGPS
logP-5.7ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
pKa (Strongest Basic)9.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area158.91 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity94.86 m3·mol-1ChemAxon
Polarizability36.48 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9995
Blood Brain Barrier+0.8849
Caco-2 permeable-0.5698
P-glycoprotein substrateNon-substrate0.5689
P-glycoprotein inhibitor INon-inhibitor0.8846
P-glycoprotein inhibitor IINon-inhibitor0.9442
Renal organic cation transporterNon-inhibitor0.8451
CYP450 2C9 substrateNon-substrate0.8506
CYP450 2D6 substrateNon-substrate0.8096
CYP450 3A4 substrateNon-substrate0.6018
CYP450 1A2 substrateNon-inhibitor0.7341
CYP450 2C9 inhibitorNon-inhibitor0.7554
CYP450 2D6 inhibitorNon-inhibitor0.8691
CYP450 2C19 inhibitorNon-inhibitor0.6926
CYP450 3A4 inhibitorNon-inhibitor0.9627
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8613
Ames testNon AMES toxic0.5945
CarcinogenicityNon-carcinogens0.8965
BiodegradationNot ready biodegradable0.9363
Rat acute toxicity2.6497 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8986
hERG inhibition (predictor II)Non-inhibitor0.576
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52