9-(5,5-Difluoro-5-Phosphonopentyl)Guanine
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Identification
- Generic Name
- 9-(5,5-Difluoro-5-Phosphonopentyl)Guanine
- DrugBank Accession Number
- DB04260
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 337.2198
Monoisotopic: 337.075146883 - Chemical Formula
- C10H14F2N5O4P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism APurine nucleoside phosphorylase inhibitorHumans - 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 hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Imidazopyrimidines
- Sub Class
- Purines and purine derivatives
- Direct Parent
- Hypoxanthines
- Alternative Parents
- 6-oxopurines / Pyrimidones / Aminopyrimidines and derivatives / N-substituted imidazoles / Vinylogous amides / Heteroaromatic compounds / Organic phosphonic acids / Azacyclic compounds / Primary amines / Organic oxides show 6 more
- Substituents
- 6-oxopurine / Alkyl fluoride / Alkyl halide / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative show 18 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
- JANQQPWTLXUSCD-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)
- IUPAC Name
- [5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid
- SMILES
- NC1=NC2=C(N=CN2CCCCC(F)(F)P(O)(O)=O)C(=O)N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448999
- PubChem Substance
- 46506214
- ChemSpider
- 395637
- BindingDB
- 50214705
- ChEMBL
- CHEMBL236708
- ZINC
- ZINC000003799963
- PDBe Ligand
- HA1
- PDB Entries
- 1v48
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 Water Solubility 1.2 mg/mL ALOGPS logP -0.52 ALOGPS logP -1.5 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 0.84 Chemaxon pKa (Strongest Basic) 0.23 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 142.83 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 72.93 m3·mol-1 Chemaxon Polarizability 28.39 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 + 0.5349 Blood Brain Barrier + 0.886 Caco-2 permeable - 0.7163 P-glycoprotein substrate Substrate 0.5482 P-glycoprotein inhibitor I Non-inhibitor 0.9273 P-glycoprotein inhibitor II Non-inhibitor 0.9476 Renal organic cation transporter Non-inhibitor 0.8289 CYP450 2C9 substrate Non-substrate 0.821 CYP450 2D6 substrate Non-substrate 0.7997 CYP450 3A4 substrate Non-substrate 0.5556 CYP450 1A2 substrate Non-inhibitor 0.7978 CYP450 2C9 inhibitor Non-inhibitor 0.7832 CYP450 2D6 inhibitor Non-inhibitor 0.8838 CYP450 2C19 inhibitor Non-inhibitor 0.7628 CYP450 3A4 inhibitor Non-inhibitor 0.8384 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9514 Ames test Non AMES toxic 0.5418 Carcinogenicity Non-carcinogens 0.9085 Biodegradation Not ready biodegradable 0.9945 Rat acute toxicity 2.5609 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9228 hERG inhibition (predictor II) Non-inhibitor 0.6823
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01q9-4921000000-1c3e3d2e89baf346a8d7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-0e960e89ad1413c17c75 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-ec0b924160e07adfadf3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0094000000-7fa607b5fe1c04ad766d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0029000000-076826de89ed11ab4d5b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-056u-9741000000-7c6c686ca90e37fb5d5b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0910000000-5c6aea33a2fb8fdd4d49 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]- 167.69324 predictedDeepCCS 1.0 (2019) [M+H]+ 170.05124 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.15793 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPurine nucleoside phosphorylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the phosphorolytic breakdown of the N-glycosidic bond in the beta-(deoxy)ribonucleoside molecules, with the formation of the corresponding free purine bases and pentose-1-phosphate (PubMed:23438750, PubMed:9305964). Preferentially acts on 6-oxopurine nucleosides including inosine and guanosine (PubMed:9305964)
- Specific Function
- guanosine phosphorylase activity
- Gene Name
- PNP
- Uniprot ID
- P00491
- Uniprot Name
- Purine nucleoside phosphorylase
- Molecular Weight
- 32117.69 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22