NAV

7-methyl-7,8-dihydroguanosine-5'-diphosphate

Identification

Generic Name
7-methyl-7,8-dihydroguanosine-5'-diphosphate
DrugBank Accession Number
DB01960
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 459.243
Monoisotopic: 459.055629499
Chemical Formula
C11H19N5O11P2
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
Um7GpppX diphosphataseNot AvailableHumans
UCap-specific mRNA (nucleoside-2'-O-)-methyltransferaseNot AvailableVACV
UEukaryotic translation initiation factor 4ENot 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 ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Purine ribonucleotides
Direct Parent
Purine ribonucleoside diphosphates
Alternative Parents
Purine ribonucleoside monophosphates / Pentose phosphates / Glycosylamines / Monosaccharide phosphates / Organic pyrophosphates / Purinones / Dialkylarylamines / Aminopyrimidines and derivatives / Monoalkyl phosphates / Pyrimidones
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Substituents
1,2-diol / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Dialkylarylamine / Glycosyl compound / Heteroaromatic compound
show 30 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
purine ribonucleoside 5'-diphosphate (CHEBI:43977)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
104809-16-7
InChI Key
QQODJOAVWUWVHJ-KQYNXXCUSA-N
InChI
InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1
IUPAC Name
[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-7-methyl-3,7,8,9-tetrahydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
SMILES
CN1CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2

References

General References
Not Available
PubChem Compound
147071
PubChem Substance
46506566
ChemSpider
129696
ChEBI
43977
ZINC
ZINC000013548083
PDBe Ligand
M7G
PDB Entries
1ap8 / 1ej1 / 1ej4 / 1ejh / 1jtf / 1rf8 / 1v39 / 1xmm / 2idv / 2jh8 …
show 26 more

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 Solubility7.91 mg/mLALOGPS
logP-1.7ALOGPS
logP-3.1Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.77Chemaxon
pKa (Strongest Basic)20.6Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area237.93 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity111.95 m3·mol-1Chemaxon
Polarizability37.7 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6061
Blood Brain Barrier+0.5508
Caco-2 permeable-0.6846
P-glycoprotein substrateSubstrate0.6905
P-glycoprotein inhibitor INon-inhibitor0.8888
P-glycoprotein inhibitor IINon-inhibitor0.9885
Renal organic cation transporterNon-inhibitor0.9464
CYP450 2C9 substrateNon-substrate0.8504
CYP450 2D6 substrateNon-substrate0.8296
CYP450 3A4 substrateSubstrate0.5316
CYP450 1A2 substrateNon-inhibitor0.7536
CYP450 2C9 inhibitorNon-inhibitor0.8499
CYP450 2D6 inhibitorNon-inhibitor0.8069
CYP450 2C19 inhibitorNon-inhibitor0.8437
CYP450 3A4 inhibitorNon-inhibitor0.8561
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9612
Ames testNon AMES toxic0.7578
CarcinogenicityNon-carcinogens0.8859
BiodegradationNot ready biodegradable0.8916
Rat acute toxicity2.4640 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.943
hERG inhibition (predictor II)Non-inhibitor0.6651
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 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

Targets

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Details1. m7GpppX diphosphatase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Rna 7-methylguanosine cap binding
Specific Function
Decapping scavenger enzyme that catalyzes the cleavage of a residual cap structure following the degradation of mRNAs by the 3'->5' exosome-mediated mRNA decay pathway. Hydrolyzes cap analog struct...
Gene Name
DCPS
Uniprot ID
Q96C86
Uniprot Name
m7GpppX diphosphatase
Molecular Weight
38608.45 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]
Details2. Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase
Kind
Protein
Organism
VACV
Pharmacological action
Unknown
General Function
Translation elongation factor activity
Specific Function
Displays methyltransferase, positive regulation of the poly(A) polymerase and transcription elongation activities. Involved in the modification of both mRNA ends and in intermediate and late gene p...
Gene Name
PAPS
Uniprot ID
P07617
Uniprot Name
Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase
Molecular Weight
38887.65 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]
Details3. Eukaryotic translation initiation factor 4E
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Translation initiation factor activity
Specific Function
Recognizes and binds the 7-methylguanosine-containing mRNA cap during an early step in the initiation of protein synthesis and facilitates ribosome binding by inducing the unwinding of the mRNAs se...
Gene Name
EIF4E
Uniprot ID
P06730
Uniprot Name
Eukaryotic translation initiation factor 4E
Molecular Weight
25097.07 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