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Adenosine Diphosphate 5-(Beta-Ethyl)-4-Methyl-Thiazole-2-Carboxylic Acid

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Overview

Structure
DrugBank ID
DB04362
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Adenosine Diphosphate 5-(Beta-Ethyl)-4-Methyl-Thiazole-2-Carboxylic Acid
DrugBank Accession Number
DB04362
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 593.378
Monoisotopic: 593.025688816
Chemical Formula
C17H19N6O12P2S
Synonyms
Not Available
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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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 purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Purine ribonucleotides
Direct Parent
Purine ribonucleoside diphosphates
Alternative Parents
Purine ribonucleoside monophosphates / Pentose phosphates / Glycosylamines / Monosaccharide phosphates / 6-aminopurines / Organic pyrophosphates / 2,4,5-trisubstituted thiazoles / Thiazolecarboxylic acids and derivatives / Aminopyrimidines and derivatives / Alkyl phosphates
show 15 more
Substituents
1,2-diol / 2,4,5-trisubstituted 1,3-thiazole / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound
show 38 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
1,3-thiazolemonocarboxylic acid (CHEBI:40688)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VGXBGQACJQRWLV-LKGUXBDMSA-K
InChI
InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12-,16-/m1/s1
IUPAC Name
5-(2-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(oxido)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazole-2-carboxylate
SMILES
[H][C@]1(COP([O-])(=O)OP([O-])(=O)OCCC2=C(C)N=C(S2)C([O-])=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

References

General References
Not Available
PubChem Compound
5287651
PubChem Substance
46507777
ChemSpider
4449975
ChEBI
139151
PDBe Ligand
AHZ
PDB Entries
1rp0

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
PropertyValueSource
Water Solubility1.05 mg/mLALOGPS
logP-0.5ALOGPS
logP-3.6Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)1.83Chemaxon
pKa (Strongest Basic)4.94Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area280.28 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity133.81 m3·mol-1Chemaxon
Polarizability50.21 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9941
Blood Brain Barrier-0.6546
Caco-2 permeable-0.6774
P-glycoprotein substrateSubstrate0.5612
P-glycoprotein inhibitor INon-inhibitor0.935
P-glycoprotein inhibitor IINon-inhibitor0.978
Renal organic cation transporterNon-inhibitor0.9514
CYP450 2C9 substrateNon-substrate0.8024
CYP450 2D6 substrateNon-substrate0.8169
CYP450 3A4 substrateNon-substrate0.5394
CYP450 1A2 substrateNon-inhibitor0.7837
CYP450 2C9 inhibitorNon-inhibitor0.7691
CYP450 2D6 inhibitorNon-inhibitor0.8565
CYP450 2C19 inhibitorNon-inhibitor0.7565
CYP450 3A4 inhibitorNon-inhibitor0.7146
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8658
Ames testNon AMES toxic0.654
CarcinogenicityNon-carcinogens0.9272
BiodegradationNot ready biodegradable0.5196
Rat acute toxicity2.5865 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9902
hERG inhibition (predictor II)Non-inhibitor0.6476
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-197.81732
predicted
DeepCCS 1.0 (2019)
[M+H]+199.98824
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.69682
predicted
DeepCCS 1.0 (2019)

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