2'-Deoxyguanosine-5'-Diphosphate
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Identification
- Generic Name
- 2'-Deoxyguanosine-5'-Diphosphate
- DrugBank Accession Number
- DB03491
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 427.2011
Monoisotopic: 427.029414749 - Chemical Formula
- C10H15N5O10P2
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside diphosphates. These are purine nucleotides with diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine deoxyribonucleotides
- Direct Parent
- Purine 2'-deoxyribonucleoside diphosphates
- Alternative Parents
- 6-oxopurines / Organic pyrophosphates / Hypoxanthines / Pyrimidones / Aminopyrimidines and derivatives / Monoalkyl phosphates / N-substituted imidazoles / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds show 7 more
- Substituents
- 6-oxopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative show 24 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- deoxyguanosine phosphate, guanyl deoxyribonucleotide, purine 2'-deoxyribonucleoside 5'-diphosphate (CHEBI:28862) / Deoxyribonucleotides (C00361)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CIKGWCTVFSRMJU-KVQBGUIXSA-N
- InChI
- InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
- IUPAC Name
- [({[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
- SMILES
- NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)N1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000960
- KEGG Compound
- C00361
- PubChem Compound
- 439220
- PubChem Substance
- 46507809
- ChemSpider
- 388359
- BindingDB
- 50035297
- ChEBI
- 28862
- ChEMBL
- CHEMBL1232205
- ZINC
- ZINC000008215878
- PDBe Ligand
- DGI
- PDB Entries
- 1s59 / 2o08 / 3b6b / 3ena / 3h2y / 4gt1 / 6tzo / 7k96 / 7ody
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 3.6 mg/mL ALOGPS logP -1.4 ALOGPS logP -2.5 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 1.79 Chemaxon pKa (Strongest Basic) 0.5 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 228.05 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 84.86 m3·mol-1 Chemaxon Polarizability 34.99 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 + 0.8159 Blood Brain Barrier + 0.7953 Caco-2 permeable - 0.7272 P-glycoprotein substrate Non-substrate 0.5462 P-glycoprotein inhibitor I Non-inhibitor 0.882 P-glycoprotein inhibitor II Non-inhibitor 0.9587 Renal organic cation transporter Non-inhibitor 0.9369 CYP450 2C9 substrate Non-substrate 0.8751 CYP450 2D6 substrate Non-substrate 0.8286 CYP450 3A4 substrate Non-substrate 0.508 CYP450 1A2 substrate Non-inhibitor 0.8417 CYP450 2C9 inhibitor Non-inhibitor 0.8921 CYP450 2D6 inhibitor Non-inhibitor 0.8965 CYP450 2C19 inhibitor Non-inhibitor 0.9095 CYP450 3A4 inhibitor Non-inhibitor 0.943 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9699 Ames test Non AMES toxic 0.7757 Carcinogenicity Non-carcinogens 0.8285 Biodegradation Not ready biodegradable 0.9818 Rat acute toxicity 2.4941 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9518 hERG inhibition (predictor II) Non-inhibitor 0.8323
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 207.8692808 predictedDarkChem Lite v0.1.0 [M-H]- 209.4205808 predictedDarkChem Lite v0.1.0 [M-H]- 160.70396 predictedDeepCCS 1.0 (2019) [M+H]+ 208.2071808 predictedDarkChem Lite v0.1.0 [M+H]+ 208.4879808 predictedDarkChem Lite v0.1.0 [M+H]+ 164.0016 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.2128808 predictedDarkChem Lite v0.1.0 [M+Na]+ 208.6378808 predictedDarkChem Lite v0.1.0 [M+Na]+ 171.46873 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 June 12, 2020 16:52