7-methyl-guanosine-5'-triphosphate

Identification

Name
7-methyl-guanosine-5'-triphosphate
Accession Number
DB02716
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 538.2149
Monoisotopic: 538.014134877
Chemical Formula
C11H19N5O14P3
Synonyms
  • 7-methyl-GTP(1+)
  • 7-methylguanosine 5'-(tetrahydrogen triphosphate)

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
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
Medicalerrors
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Toxicity
Not Available
Affected organisms
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 triphosphates. These are purine ribobucleotides with a triphosphate 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 triphosphates
Alternative Parents
Purine ribonucleoside monophosphates / Pentose phosphates / Glycosylamines / Hypoxanthines / Monosaccharide phosphates / 6-oxopurines / Aminopyrimidines and derivatives / Monoalkyl phosphates / Pyrimidones / N-substituted imidazoles
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Substituents
1,2-diol / 6-oxopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Glycosyl compound
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Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
guanosine 5'-phosphate (CHEBI:50226)

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DKVRNHPCAOHRSI-KQYNXXCUSA-O
InChI
InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1
IUPAC Name
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium
SMILES
C[N+]1=CN([C@@H]2O[C@H](COP(O)(=O)OP(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
444378
PubChem Substance
46507684
ChemSpider
392325
ChEBI
50226
ChEMBL
CHEMBL1234303
ZINC
ZINC000015601432
PDBe Ligand
MGP
PDB Entries
1ipc / 1l8b / 2wmc / 3am7 / 3ctr / 3gdh / 3qji / 4emr / 4tpw / 5abx
show 17 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 Solubility8.02 mg/mLALOGPS
logP-0.93ALOGPS
logP-8.1ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1ChemAxon
pKa (Strongest Basic)0.22ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area285.8 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity102.43 m3·mol-1ChemAxon
Polarizability42.43 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9598
Blood Brain Barrier+0.6528
Caco-2 permeable-0.7204
P-glycoprotein substrateNon-substrate0.5368
P-glycoprotein inhibitor INon-inhibitor0.9526
P-glycoprotein inhibitor IINon-inhibitor0.9884
Renal organic cation transporterNon-inhibitor0.9566
CYP450 2C9 substrateNon-substrate0.8058
CYP450 2D6 substrateNon-substrate0.8323
CYP450 3A4 substrateNon-substrate0.5074
CYP450 1A2 substrateNon-inhibitor0.8249
CYP450 2C9 inhibitorNon-inhibitor0.9133
CYP450 2D6 inhibitorNon-inhibitor0.8873
CYP450 2C19 inhibitorNon-inhibitor0.9155
CYP450 3A4 inhibitorNon-inhibitor0.9754
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9878
Ames testNon AMES toxic0.8396
CarcinogenicityNon-carcinogens0.9129
BiodegradationNot ready biodegradable0.8687
Rat acute toxicity2.4976 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.966
hERG inhibition (predictor II)Non-inhibitor0.7769
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

Drugtargets
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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. [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]
  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. [PubMed:10592235]

Drug created on June 13, 2005 13:24 / Updated on August 01, 2020 13:45