7-methyl-guanosine-5'-triphosphate-5'-guanosine

Identification

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Name
7-methyl-guanosine-5'-triphosphate-5'-guanosine
Accession Number
DB03958  (EXPT01655)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • mRNA cap analog N7-Methyl GpppG
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 803.4404
Monoisotopic: 803.095238742
Chemical Formula
C21H30N10O18P3
InChI Key
FHHZHGZBHYYWTG-INFSMZHSSA-O
InChI
InChI=1S/C21H29N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
IUPAC Name
9-[(2R,3R,4S,5R)-5-({[({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-6-hydroxy-2-imino-7-methyl-3,9-dihydro-2H-purin-7-ium
SMILES
[H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=[N+](C)C4=C3NC(=N)N=C4O)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3O)[C@]([H])(O)[C@]1([H])O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
Um7GpppX diphosphataseNot AvailableHumans
URNA-directed RNA polymerase lambda-3Not AvailableT3D
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
121959
PubChem Substance
46504811
ChemSpider
108799
HET
GTG
PDB Entries
1mwh / 1n52 / 1ri1 / 1ri2 / 1st0 / 2p40 / 3emb / 3hxi / 3qx8 / 4j7n
show 9 more

Clinical Trials

Clinical Trials
Not Available

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 Solubility6.06 mg/mLALOGPS
logP-1.1ALOGPS
logP-12ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)0.88ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area411.77 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity184.44 m3·mol-1ChemAxon
Polarizability67.34 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9673
Blood Brain Barrier+0.5487
Caco-2 permeable-0.7055
P-glycoprotein substrateSubstrate0.574
P-glycoprotein inhibitor INon-inhibitor0.9279
P-glycoprotein inhibitor IINon-inhibitor0.9825
Renal organic cation transporterNon-inhibitor0.9288
CYP450 2C9 substrateNon-substrate0.7758
CYP450 2D6 substrateNon-substrate0.8301
CYP450 3A4 substrateSubstrate0.5292
CYP450 1A2 substrateNon-inhibitor0.7718
CYP450 2C9 inhibitorNon-inhibitor0.8841
CYP450 2D6 inhibitorNon-inhibitor0.8684
CYP450 2C19 inhibitorNon-inhibitor0.8738
CYP450 3A4 inhibitorNon-inhibitor0.8975
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.955
Ames testNon AMES toxic0.8204
CarcinogenicityNon-carcinogens0.9027
BiodegradationNot ready biodegradable0.9682
Rat acute toxicity2.7349 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.956
hERG inhibition (predictor II)Non-inhibitor0.5494
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

Taxonomy

Classification
Not classified

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]
Kind
Protein
Organism
T3D
Pharmacological action
Unknown
General Function
Rna-directed rna polymerase activity
Specific Function
RNA-directed RNA polymerase that is involved in transcription and genome replication. Following infection, it catalyzes the synthesis of fully conservative plus strands. After core assembly, which ...
Gene Name
L1
Uniprot ID
P0CK31
Uniprot Name
RNA-directed RNA polymerase lambda-3
Molecular Weight
142268.83 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2019 07:26