Zidovudine monophosphate
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Identification
- Generic Name
- Zidovudine monophosphate
- DrugBank Accession Number
- DB03666
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 347.2212
Monoisotopic: 347.063084339 - Chemical Formula
- C10H14N5O7P
- Synonyms
- 3'-Azido-2',3'-deoxythymidine 5'-monophosphate
- 3'-Azido-3'-deoxythymidine 5'-phosphate
- AZTMP
- Zdv 5'-monophosphate
- ZDVMP
- Zidovudine 5'-monophosphate
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThymidylate kinase Not Available Humans UThymidylate kinase Not Available Mycobacterium tuberculosis - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Pyrimidones
- Alternative Parents
- Monoalkyl phosphates / Hydropyrimidines / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds / Ureas / Lactams / Azo imides / Azo compounds / Oxacyclic compounds show 5 more
- Substituents
- Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Azo compound / Azo imide / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Monoalkyl phosphate show 13 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 97YMU05VPJ
- CAS number
- 29706-85-2
- InChI Key
- OIFWQOKDSPDILA-XLPZGREQSA-N
- InChI
- InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1
- IUPAC Name
- {[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
- SMILES
- CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(O)(O)=O)O2)C(=O)NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 65374
- PubChem Substance
- 46506173
- ChemSpider
- 58846
- ChEMBL
- CHEMBL257695
- ZINC
- ZINC000012503817
- PDBe Ligand
- ATM
- PDB Entries
- 1e98 / 1e99 / 1e9b / 1e9d / 1n5y / 1n6q / 1w2h / 2jau / 2tmk / 2wwi … show 9 more
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
Property Value Source logP -0.42 Chemaxon pKa (Strongest Acidic) 1.26 Chemaxon pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 154.83 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 72.58 m3·mol-1 Chemaxon Polarizability 29.32 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 - 0.7915 Blood Brain Barrier + 0.5952 Caco-2 permeable - 0.7704 P-glycoprotein substrate Non-substrate 0.6451 P-glycoprotein inhibitor I Non-inhibitor 0.8248 P-glycoprotein inhibitor II Non-inhibitor 0.9404 Renal organic cation transporter Non-inhibitor 0.8913 CYP450 2C9 substrate Non-substrate 0.6349 CYP450 2D6 substrate Non-substrate 0.8583 CYP450 3A4 substrate Substrate 0.5607 CYP450 1A2 substrate Non-inhibitor 0.8664 CYP450 2C9 inhibitor Non-inhibitor 0.8531 CYP450 2D6 inhibitor Non-inhibitor 0.9123 CYP450 2C19 inhibitor Non-inhibitor 0.8415 CYP450 3A4 inhibitor Non-inhibitor 0.8089 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9245 Ames test AMES toxic 0.6044 Carcinogenicity Non-carcinogens 0.8076 Biodegradation Ready biodegradable 0.7501 Rat acute toxicity 2.4191 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8615 hERG inhibition (predictor II) Non-inhibitor 0.8032
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9411000000-7d066758e2445713d5e7 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]- 190.0359586 predictedDarkChem Lite v0.1.0 [M-H]- 152.99413 predictedDeepCCS 1.0 (2019) [M+H]+ 190.6345586 predictedDarkChem Lite v0.1.0 [M+H]+ 155.39369 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.5781586 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.30223 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThymidylate kinase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the phosphorylation of thymidine monophosphate (dTMP) to thymidine diphosphate (dTDP), the immediate precursor for the DNA building block dTTP, with ATP as the preferred phosphoryl donor in the presence of Mg(2+)
- Specific Function
- ATP binding
- Gene Name
- DTYMK
- Uniprot ID
- P23919
- Uniprot Name
- Thymidylate kinase
- Molecular Weight
- 23819.105 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
2. DetailsThymidylate kinase
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Catalyzes the reversible phosphorylation of deoxythymidine monophosphate (dTMP) to deoxythymidine diphosphate (dTDP), using ATP as its preferred phosphoryl donor. Situated at the junction of both de novo and salvage pathways of deoxythymidine triphosphate (dTTP) synthesis, is essential for DNA synthesis and cellular growth. Has a broad specificity for nucleoside triphosphates, being highly active with ATP or dATP as phosphate donors, and less active with ITP, GTP, CTP and UTP.
- Specific Function
- ATP binding
- Gene Name
- tmk
- Uniprot ID
- P9WKE1
- Uniprot Name
- Thymidylate kinase
- Molecular Weight
- 22634.285 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52