3'-Fluoro-3'-deoxythymidine 5'-monophosphate
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Identification
- Generic Name
- 3'-Fluoro-3'-deoxythymidine 5'-monophosphate
- DrugBank Accession Number
- DB03195
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 324.1995
Monoisotopic: 324.052265529 - Chemical Formula
- C10H14FN2O7P
- Synonyms
- 3'-Deoxy-3'-fluorothymidine monophosphate
- 3'-Fluoro-3'-deoxythymidine 5'-monophosphate
- 3'-Fluoro-3'-deoxythymidine 5'-phosphate
- 5'-Thymidylic acid, 3'-deoxy-3'-fluoro-
Pharmacology
- Indication
Not Available
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- 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 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 / Azacyclic compounds / Oxacyclic compounds / Organonitrogen compounds show 6 more
- Substituents
- Alkyl fluoride / Alkyl halide / Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Monoalkyl phosphate show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- K6W0IAP44B
- CAS number
- 25520-83-6
- InChI Key
- GGCAVPJXJISBOA-XLPZGREQSA-N
- InChI
- InChI=1S/C10H14FN2O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
- IUPAC Name
- {[(2R,3S,5R)-3-fluoro-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](F)[C@@H](COP(O)(O)=O)O2)C(=O)NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447405
- PubChem Substance
- 46505533
- ChemSpider
- 394520
- ChEMBL
- CHEMBL1160619
- ZINC
- ZINC000006521360
- PDBe Ligand
- FDM
- PDB Entries
- 1nmx / 1nmy
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 6.05 mg/mL ALOGPS logP -0.81 ALOGPS logP -0.35 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 1.22 Chemaxon pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 125.4 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 64.59 m3·mol-1 Chemaxon Polarizability 26.74 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6188 Blood Brain Barrier + 0.7873 Caco-2 permeable - 0.8011 P-glycoprotein substrate Non-substrate 0.6551 P-glycoprotein inhibitor I Non-inhibitor 0.7626 P-glycoprotein inhibitor II Non-inhibitor 0.9727 Renal organic cation transporter Non-inhibitor 0.891 CYP450 2C9 substrate Non-substrate 0.696 CYP450 2D6 substrate Non-substrate 0.8442 CYP450 3A4 substrate Substrate 0.5522 CYP450 1A2 substrate Non-inhibitor 0.816 CYP450 2C9 inhibitor Non-inhibitor 0.8022 CYP450 2D6 inhibitor Non-inhibitor 0.8911 CYP450 2C19 inhibitor Non-inhibitor 0.7639 CYP450 3A4 inhibitor Non-inhibitor 0.7537 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7579 Ames test Non AMES toxic 0.5316 Carcinogenicity Non-carcinogens 0.7886 Biodegradation Not ready biodegradable 0.9762 Rat acute toxicity 2.5397 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9429 hERG inhibition (predictor II) Non-inhibitor 0.6902
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002b-9500000000-5c370b6aab6ada73d368 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0109000000-5128e40a6edccc943919 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-2009000000-a72fb09c152c723f8a2a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-9300000000-e261015d14035161df48 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9010000000-56723bb90f29cbe8e9fd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0059-1920000000-dd45c1976833fdb99f1a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9130000000-39d18c01fcd7ebc35d02 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]- 162.63326 predictedDeepCCS 1.0 (2019) [M+H]+ 165.02916 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.19786 predictedDeepCCS 1.0 (2019)
Targets
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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
- 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52