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Phosphomethylphosphonic acid guanosyl ester

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Identification

Generic Name
Phosphomethylphosphonic acid guanosyl ester
DrugBank Accession Number
DB03486
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 441.2277
Monoisotopic: 441.045064813
Chemical Formula
C11H17N5O10P2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USoluble calcium-activated nucleotidase 1Not 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 monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Purine ribonucleotides
Direct Parent
Purine ribonucleoside monophosphates
Alternative Parents
Glycosylamines / 6-oxopurines / Hypoxanthines / Pentoses / Bisphosphonates / Aminopyrimidines and derivatives / Pyrimidones / Phosphonic acid esters / N-substituted imidazoles / Organic phosphonic acids
show 12 more
Substituents
1,2-diol / 6-oxopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Bisphosphonate / Glycosyl compound
show 29 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OCJWYBKRHNXUME-KQYNXXCUSA-N
InChI
InChI=1S/C11H17N5O10P2/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
IUPAC Name
[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl]phosphonic acid
SMILES
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1

References

General References
Not Available
PubChem Compound
448477
PubChem Substance
46505802
ChemSpider
395265
ChEMBL
CHEMBL1164951
ZINC
ZINC000013549556
PDBe Ligand
GP2
PDB Entries
1s1d / 7ojz

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
PropertyValueSource
Water Solubility4.86 mg/mLALOGPS
logP-1.8ALOGPS
logP-4.7Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)1.08Chemaxon
pKa (Strongest Basic)0.33Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area239.05 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity88.72 m3·mol-1Chemaxon
Polarizability36.44 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7378
Blood Brain Barrier+0.8479
Caco-2 permeable-0.7391
P-glycoprotein substrateSubstrate0.5364
P-glycoprotein inhibitor INon-inhibitor0.9
P-glycoprotein inhibitor IINon-inhibitor0.9825
Renal organic cation transporterNon-inhibitor0.9593
CYP450 2C9 substrateNon-substrate0.8841
CYP450 2D6 substrateNon-substrate0.8284
CYP450 3A4 substrateNon-substrate0.5411
CYP450 1A2 substrateNon-inhibitor0.8133
CYP450 2C9 inhibitorNon-inhibitor0.8993
CYP450 2D6 inhibitorNon-inhibitor0.8771
CYP450 2C19 inhibitorNon-inhibitor0.8874
CYP450 3A4 inhibitorNon-inhibitor0.8371
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9734
Ames testNon AMES toxic0.8021
CarcinogenicityNon-carcinogens0.8508
BiodegradationNot ready biodegradable0.9679
Rat acute toxicity2.5390 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9593
hERG inhibition (predictor II)Non-inhibitor0.7577
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/MSsplash10-0006-0004900000-39ef64e1e7beb4a5635f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0000900000-289b5a5e56454ba9eedb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0930100000-83ffba0c39755b6b070c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-8105900000-8afc919071505db3e8a3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0940000000-9db066b06e5348a25ac9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9703100000-a2602bf899eb3c713364
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-173.14091
predicted
DeepCCS 1.0 (2019)
[M+H]+175.53645
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.82176
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Soluble calcium-activated nucleotidase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Calcium-dependent nucleotidase with a preference for UDP. The order of activity with different substrates is UDP > GDP > UTP > GTP. Has very low activity towards ADP and even lower activity towards ATP. Does not hydrolyze AMP and GMP (PubMed:12234496, PubMed:15006348, PubMed:15248776, PubMed:16835225). Involved in proteoglycan synthesis (PubMed:22539336)
Specific Function
Adp phosphatase activity
Gene Name
CANT1
Uniprot ID
Q8WVQ1
Uniprot Name
Soluble calcium-activated nucleotidase 1
Molecular Weight
44839.24 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52