1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE
Identification
- Name
- 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE
- Accession Number
- DB07652
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE (DB07652)
- Weight
- Average: 324.2145
Monoisotopic: 324.057431134 - Chemical Formula
- C12H15F2O6P
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UDNA polymerase kappa Not Available Humans URibonuclease H Not Available Bacillus halodurans (strain ATCC BAA-125 / DSM 18197 / FERM 7344 / JCM 9153 / C-125) - 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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 c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- C-glycosyl compounds
- Alternative Parents
- Toluenes / Monoalkyl phosphates / Fluorobenzenes / Aryl fluorides / Tetrahydrofurans / Secondary alcohols / Oxacyclic compounds / Dialkyl ethers / Organofluorides / Organic oxides show 1 more
- Substituents
- Alcohol / Alkyl phosphate / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Benzenoid / C-glycosyl compound / Dialkyl ether / Ether / Fluorobenzene show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound, C-glycosyl compound, 2-deoxyribose phosphate (CHEBI:41991)
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NMMWBGNJJMNAIJ-QJPTWQEYSA-N
- InChI
- InChI=1S/C12H15F2O6P/c1-6-2-7(9(14)3-8(6)13)11-4-10(15)12(20-11)5-19-21(16,17)18/h2-3,10-12,15H,4-5H2,1H3,(H2,16,17,18)/t10-,11+,12+/m0/s1
- IUPAC Name
- {[(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
- SMILES
- [H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)C1=CC(C)=C(F)C=C1F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937086
- PubChem Substance
- 99444123
- ChemSpider
- 25057039
- ZINC
- ZINC000053683130
- PDBe Ligand
- DFT
- PDB Entries
- 1bw7 / 1eek / 2v9w / 2va2 / 2va3 / 3i8d / 3qei / 3qep / 3qer / 3qes … show 1 more
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 2.1 mg/mL ALOGPS logP 0.25 ALOGPS logP 1.21 ChemAxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.24 ChemAxon pKa (Strongest Basic) -3.2 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 96.22 Å2 ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 68.46 m3·mol-1 ChemAxon Polarizability 27.37 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 + 0.9485 Blood Brain Barrier + 0.9477 Caco-2 permeable - 0.5856 P-glycoprotein substrate Non-substrate 0.5491 P-glycoprotein inhibitor I Non-inhibitor 0.5681 P-glycoprotein inhibitor II Non-inhibitor 0.917 Renal organic cation transporter Non-inhibitor 0.9104 CYP450 2C9 substrate Non-substrate 0.7834 CYP450 2D6 substrate Non-substrate 0.7983 CYP450 3A4 substrate Non-substrate 0.5493 CYP450 1A2 substrate Non-inhibitor 0.7609 CYP450 2C9 inhibitor Non-inhibitor 0.7541 CYP450 2D6 inhibitor Non-inhibitor 0.9009 CYP450 2C19 inhibitor Non-inhibitor 0.6765 CYP450 3A4 inhibitor Non-inhibitor 0.9517 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6924 Ames test Non AMES toxic 0.6628 Carcinogenicity Non-carcinogens 0.7956 Biodegradation Not ready biodegradable 0.9956 Rat acute toxicity 2.7866 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9058 hERG inhibition (predictor II) Non-inhibitor 0.6854
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- DNA polymerase specifically involved in DNA repair. Plays an important role in translesion synthesis, where the normal high-fidelity DNA polymerases cannot proceed and DNA synthesis stalls. Dependi...
- Gene Name
- POLK
- Uniprot ID
- Q9UBT6
- Uniprot Name
- DNA polymerase kappa
- Molecular Weight
- 98807.815 Da
References
- 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. [PubMed:10592235]
- Kind
- Protein
- Organism
- Bacillus halodurans (strain ATCC BAA-125 / DSM 18197 / FERM 7344 / JCM 9153 / C-125)
- Pharmacological action
- Unknown
- General Function
- Rna-dna hybrid ribonuclease activity
- Specific Function
- Endonuclease that specifically degrades the RNA of RNA-DNA hybrids.
- Gene Name
- rnhA
- Uniprot ID
- Q9KEI9
- Uniprot Name
- Ribonuclease H
- Molecular Weight
- 22373.225 Da
References
- 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. [PubMed:10592235]
Drug created on September 15, 2010 15:24 / Updated on June 12, 2020 10:52