Dpb-T
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Identification
- Generic Name
- Dpb-T
- DrugBank Accession Number
- DB02217
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 410.3151
Monoisotopic: 410.087902106 - Chemical Formula
- C17H19N2O8P
- 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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U5'(3')-deoxyribonucleotidase, mitochondrial 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
- 1,3-dioxanes / Benzene and substituted derivatives / Hydropyrimidines / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds / Organic phosphonic acids / Ureas / Lactams / Oxacyclic compounds show 7 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Meta-dioxane / Monocyclic benzene moiety / Organic nitrogen compound show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- pyrimidine 2'-deoxyribonucleoside (CHEBI:42198)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WTZFKHNHHRPQOU-WSMBLCCSSA-N
- InChI
- InChI=1S/C17H19N2O8P/c1-10-8-19(16(21)18-15(10)20)14-7-12-13(26-14)9-25-17(27-12,28(22,23)24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,20,21)(H2,22,23,24)/t12-,13-,14-,17-/m0/s1
- IUPAC Name
- [(2S,4aS,6S,7aS)-6-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-phenyl-hexahydrofuro[3,2-d][1,3]dioxin-2-yl]phosphonic acid
- SMILES
- [H][C@]1(C[C@]2([H])O[C@@](OC[C@]2([H])O1)(C1=CC=CC=C1)P(O)(O)=O)N1C=C(C)C(=O)NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288101
- PubChem Substance
- 46508258
- ChemSpider
- 4450335
- ZINC
- ZINC000012501733
- PDBe Ligand
- DPB
- PDB Entries
- 1q91
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 4.43 mg/mL ALOGPS logP -0.25 ALOGPS logP 0.97 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 0.65 Chemaxon pKa (Strongest Basic) -3.9 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 134.63 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 93.93 m3·mol-1 Chemaxon Polarizability 36.12 Å3 Chemaxon Number of Rings 4 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 - 0.5728 Blood Brain Barrier + 0.6135 Caco-2 permeable - 0.7273 P-glycoprotein substrate Non-substrate 0.6436 P-glycoprotein inhibitor I Non-inhibitor 0.8561 P-glycoprotein inhibitor II Non-inhibitor 0.987 Renal organic cation transporter Non-inhibitor 0.8862 CYP450 2C9 substrate Non-substrate 0.5692 CYP450 2D6 substrate Non-substrate 0.8504 CYP450 3A4 substrate Substrate 0.5842 CYP450 1A2 substrate Non-inhibitor 0.8629 CYP450 2C9 inhibitor Non-inhibitor 0.8151 CYP450 2D6 inhibitor Non-inhibitor 0.9109 CYP450 2C19 inhibitor Non-inhibitor 0.7999 CYP450 3A4 inhibitor Non-inhibitor 0.771 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8643 Ames test Non AMES toxic 0.6151 Carcinogenicity Non-carcinogens 0.8124 Biodegradation Not ready biodegradable 0.7116 Rat acute toxicity 2.5078 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9604 hERG inhibition (predictor II) Non-inhibitor 0.7877
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01p9-0090700000-655ae1bbc676ae5f2990 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0gy9-0095300000-cf2342c82495b119fee4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-3009600000-8b234a1c8a80b779720c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0zi0-6597100000-fd8c197fdf8be8e33db5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9001000000-dbd9e7d451092d62730b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-9324000000-020c9ac51bd1e18924e6 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]- 183.46315 predictedDeepCCS 1.0 (2019) [M+H]+ 185.56776 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.48106 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nucleotide binding
- Specific Function
- Dephosphorylates specifically the 5' and 2'(3')-phosphates of uracil and thymine deoxyribonucleotides, and so protects mitochondrial DNA replication from excess dTTP. Has only marginal activity tow...
- Gene Name
- NT5M
- Uniprot ID
- Q9NPB1
- Uniprot Name
- 5'(3')-deoxyribonucleotidase, mitochondrial
- Molecular Weight
- 25861.505 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