Adenosine Phosphonoacetic Acid
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Adenosine Phosphonoacetic Acid
- DrugBank Accession Number
- DB02607
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 389.2579
Monoisotopic: 389.073649025 - Chemical Formula
- C12H16N5O8P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNucleoside diphosphate kinase A 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleosides
- Sub Class
- Not Available
- Direct Parent
- Purine nucleosides
- Alternative Parents
- Glycosylamines / Pentoses / 6-aminopurines / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Tetrahydrofurans / Organic phosphonic acids / Heteroaromatic compounds / Secondary alcohols show 12 more
- Substituents
- 1,2-diol / 6-aminopurine / Alcohol / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group show 30 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
- KJNLSEOJEFDELT-JJNLEZRASA-N
- InChI
- InChI=1S/C12H16N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(25-12)1-24-6(18)2-26(21,22)23/h3-5,8-9,12,19-20H,1-2H2,(H2,13,14,15)(H2,21,22,23)/t5-,8-,9-,12-/m1/s1
- IUPAC Name
- (2-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-2-oxoethyl)phosphonic acid
- SMILES
- [H][C@]1(COC(=O)CP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448505
- PubChem Substance
- 46507434
- ChemSpider
- 395282
- ChEMBL
- CHEMBL1236003
- ZINC
- ZINC000016051493
- PDBe Ligand
- SON
- PDB Entries
- 1s5z
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 2.97 mg/mL ALOGPS logP -2.6 ALOGPS logP -5.4 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 1.64 Chemaxon pKa (Strongest Basic) 3.94 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 203.14 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 83.34 m3·mol-1 Chemaxon Polarizability 33.93 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8743 Blood Brain Barrier + 0.8029 Caco-2 permeable - 0.7651 P-glycoprotein substrate Non-substrate 0.5149 P-glycoprotein inhibitor I Non-inhibitor 0.8958 P-glycoprotein inhibitor II Non-inhibitor 0.989 Renal organic cation transporter Non-inhibitor 0.9676 CYP450 2C9 substrate Non-substrate 0.8575 CYP450 2D6 substrate Non-substrate 0.8378 CYP450 3A4 substrate Non-substrate 0.5691 CYP450 1A2 substrate Non-inhibitor 0.8772 CYP450 2C9 inhibitor Non-inhibitor 0.9213 CYP450 2D6 inhibitor Non-inhibitor 0.894 CYP450 2C19 inhibitor Non-inhibitor 0.9105 CYP450 3A4 inhibitor Non-inhibitor 0.8893 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9684 Ames test Non AMES toxic 0.8198 Carcinogenicity Non-carcinogens 0.8983 Biodegradation Not ready biodegradable 0.9619 Rat acute toxicity 2.6707 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.983 hERG inhibition (predictor II) Non-inhibitor 0.7923
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0029000000-c83b89f1e2df37e06412 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-3925000000-96099c5424031f5adb47 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0914000000-cc0e4898fd50a417b2f6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-8901000000-ea7dfa8e7e8ede6209d4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-08be56deb34b5422d1b1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-9601000000-1f09b6ea1c55f15137fd 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]- 171.733 predictedDeepCCS 1.0 (2019) [M+H]+ 174.12856 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.04108 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsNucleoside diphosphate kinase A
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate. Possesses nucleoside-diphosphate kinase, serine/threonine-specific protein kinase, geranyl and farnesyl pyrophosphate kinase, histidine protein kinase and 3'-5' exonuclease activities. Involved in cell proliferation, differentiation and development, signal transduction, G protein-coupled receptor endocytosis, and gene expression. Required for neural development including neural patterning and cell fate determination. During GZMA-mediated cell death, works in concert with TREX1. NME1 nicks one strand of DNA and TREX1 removes bases from the free 3' end to enhance DNA damage and prevent DNA end reannealing and rapid repair
- Specific Function
- 3'-5' exonuclease activity
- Gene Name
- NME1
- Uniprot ID
- P15531
- Uniprot Name
- Nucleoside diphosphate kinase A
- Molecular Weight
- 17148.635 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 August 01, 2020 13:44