P1-(5'-Adenosyl)P5-(5'-(3'azido-3'-Deoxythymidyl))Pentaphosphate
Star0
Identification
- Generic Name
- P1-(5'-Adenosyl)P5-(5'-(3'azido-3'-Deoxythymidyl))Pentaphosphate
- DrugBank Accession Number
- DB03845
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 911.3272
Monoisotopic: 910.975470062 - Chemical Formula
- C20H24N10O22P5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThymidylate kinase 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 (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- (5'->5')-dinucleotides
- Sub Class
- Not Available
- Direct Parent
- (5'->5')-dinucleotides
- Alternative Parents
- Purine ribonucleoside polyphosphates / Pyrimidine 2',3'-dideoxyribonucleoside polyphosphates / Purine nucleotide sugars / Purine ribonucleoside monophosphates / Pentose phosphates / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Pyrimidones / Aminopyrimidines and derivatives show 20 more
- Substituents
- (5'->5')-dinucleotide / 1,2-diol / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azo compound show 39 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QNIWSXQXLJIUJW-SLFMBYJQSA-I
- InChI
- InChI=1S/C20H29N10O22P5/c1-8-3-29(20(34)26-18(8)33)12-2-9(27-28-22)10(47-12)4-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-5-11-14(31)15(32)19(48-11)30-7-25-13-16(21)23-6-24-17(13)30/h3,6-7,9-12,14-15,19,31-32H,2,4-5H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,24)(H,26,33,34)/p-5/t9-,10+,11+,12+,14+,15+,19+/m0/s1
- IUPAC Name
- 1-[(2R,4S,5S)-5-[({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(oxido)phosphoryl]oxy}(hydroxy)phosphoryl phosphonato)oxy](oxido)phosphoryl}oxy)methyl]-4-azidooxolan-2-yl]-5-methyl-2-oxo-1,2-dihydropyrimidin-4-olate
- SMILES
- [H][C@@]1(C[C@]([H])(N=[N+]=[N-])[C@@]([H])(COP([O-])(=O)OP([O-])(=O)OP(O)(=O)OP([O-])(=O)OP([O-])(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)O1)N1C=C(C)C([O-])=NC1=O
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 40.9 mg/mL ALOGPS logP 1.46 ALOGPS logP -5.2 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 0.41 Chemaxon pKa (Strongest Basic) 4.04 Chemaxon Physiological Charge -5 Chemaxon Hydrogen Acceptor Count 23 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 466.9 Å2 Chemaxon Rotatable Bond Count 17 Chemaxon Refractivity 181.87 m3·mol-1 Chemaxon Polarizability 70.34 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6667 Blood Brain Barrier + 0.6137 Caco-2 permeable - 0.6789 P-glycoprotein substrate Substrate 0.6666 P-glycoprotein inhibitor I Non-inhibitor 0.846 P-glycoprotein inhibitor II Non-inhibitor 0.9757 Renal organic cation transporter Non-inhibitor 0.891 CYP450 2C9 substrate Non-substrate 0.8034 CYP450 2D6 substrate Non-substrate 0.8318 CYP450 3A4 substrate Substrate 0.6075 CYP450 1A2 substrate Non-inhibitor 0.8763 CYP450 2C9 inhibitor Non-inhibitor 0.8675 CYP450 2D6 inhibitor Non-inhibitor 0.9122 CYP450 2C19 inhibitor Non-inhibitor 0.8575 CYP450 3A4 inhibitor Non-inhibitor 0.6294 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9203 Ames test Non AMES toxic 0.5137 Carcinogenicity Non-carcinogens 0.7915 Biodegradation Not ready biodegradable 0.9404 Rat acute toxicity 2.4825 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8407 hERG inhibition (predictor II) Non-inhibitor 0.6381
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 223.593 predictedDeepCCS 1.0 (2019) [M+H]+ 225.4884 predictedDeepCCS 1.0 (2019) [M+Na]+ 231.43314 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsThymidylate kinase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Uridylate kinase activity
- Specific Function
- Catalyzes the conversion of dTMP to dTDP.
- Gene Name
- DTYMK
- Uniprot ID
- P23919
- Uniprot Name
- Thymidylate kinase
- Molecular Weight
- 23819.105 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52