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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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNucleoside diphosphate kinase ANot AvailableHumans
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
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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
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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
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 / 3emt / 3ena / 3h2y / 4gt1 / 6tzo / 7k96 / 7ody

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility3.6 mg/mLALOGPS
logP-1.4ALOGPS
logP-2.5Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.79Chemaxon
pKa (Strongest Basic)0.5Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area228.05 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity84.86 m3·mol-1Chemaxon
Polarizability34.99 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8159
Blood Brain Barrier+0.7953
Caco-2 permeable-0.7272
P-glycoprotein substrateNon-substrate0.5462
P-glycoprotein inhibitor INon-inhibitor0.882
P-glycoprotein inhibitor IINon-inhibitor0.9587
Renal organic cation transporterNon-inhibitor0.9369
CYP450 2C9 substrateNon-substrate0.8751
CYP450 2D6 substrateNon-substrate0.8286
CYP450 3A4 substrateNon-substrate0.508
CYP450 1A2 substrateNon-inhibitor0.8417
CYP450 2C9 inhibitorNon-inhibitor0.8921
CYP450 2D6 inhibitorNon-inhibitor0.8965
CYP450 2C19 inhibitorNon-inhibitor0.9095
CYP450 3A4 inhibitorNon-inhibitor0.943
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9699
Ames testNon AMES toxic0.7757
CarcinogenicityNon-carcinogens0.8285
BiodegradationNot ready biodegradable0.9818
Rat acute toxicity2.4941 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9518
hERG inhibition (predictor II)Non-inhibitor0.8323
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-004i-9600800000-36eca5667f3968858676
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0udi-2910000000-7d78949fd021bc9a3e84

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ribosomal small subunit binding
Specific 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-sit...
Gene Name
NME1
Uniprot ID
P15531
Uniprot Name
Nucleoside diphosphate kinase A
Molecular Weight
17148.635 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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