Cordycepin Triphosphate

Identification

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Name
Cordycepin Triphosphate
Accession Number
DB01860  (EXPT00163)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
59P84ZU54H
CAS number
73-04-1
Weight
Average: 491.1816
Monoisotopic: 491.000830537
Chemical Formula
C10H16N5O12P3
InChI Key
NLIHPCYXRYQPSD-BAJZRUMYSA-N
InChI
InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1
IUPAC Name
({[({[(2S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
SMILES
[H][C@@]1(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C[C@@]([H])(O)[C@@]([H])(O1)N1C=NC2=C(N)N=CN=C12

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPoly(A) polymerase alphaNot 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
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
65562
PubChem Substance
46506331
ChemSpider
59005
BindingDB
86487
ChEBI
52316
ChEMBL
CHEMBL480329
HET
3AT
PDB Entries
1f5a / 1fa0 / 1k90 / 1q78 / 1q79 / 1xfv / 3c23 / 3er9 / 3erc / 3n0z
show 4 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 Solubility3.83 mg/mLALOGPS
logP-0.68ALOGPS
logP-5.3ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)0.9ChemAxon
pKa (Strongest Basic)5ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area258.9 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity94.72 m3·mol-1ChemAxon
Polarizability38.05 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.6809
Blood Brain Barrier+0.9122
Caco-2 permeable-0.7443
P-glycoprotein substrateNon-substrate0.661
P-glycoprotein inhibitor INon-inhibitor0.8682
P-glycoprotein inhibitor IINon-inhibitor0.9187
Renal organic cation transporterNon-inhibitor0.9581
CYP450 2C9 substrateNon-substrate0.8305
CYP450 2D6 substrateNon-substrate0.8411
CYP450 3A4 substrateNon-substrate0.57
CYP450 1A2 substrateNon-inhibitor0.8928
CYP450 2C9 inhibitorNon-inhibitor0.9297
CYP450 2D6 inhibitorNon-inhibitor0.8888
CYP450 2C19 inhibitorNon-inhibitor0.9329
CYP450 3A4 inhibitorNon-inhibitor0.9161
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9646
Ames testNon AMES toxic0.8374
CarcinogenicityNon-carcinogens0.8946
BiodegradationNot ready biodegradable0.9645
Rat acute toxicity2.4684 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9787
hERG inhibition (predictor II)Non-inhibitor0.8423
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

Description
This compound belongs to the class of organic compounds known as purine 3'-deoxyribonucleoside triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 3.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Purine deoxyribonucleotides
Direct Parent
Purine 3'-deoxyribonucleoside triphosphates
Alternative Parents
6-aminopurines / Monoalkyl phosphates / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds
show 4 more
Substituents
Purine 3'-deoxyribonucleoside triphosphate / 6-aminopurine / Imidazopyrimidine / Purine / Aminopyrimidine / Monoalkyl phosphate / N-substituted imidazole / Organic phosphoric acid derivative / Phosphoric acid ester / Pyrimidine
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
purine ribonucleoside 5'-triphosphate (CHEBI:52316)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Rna binding
Specific Function
Polymerase that creates the 3'-poly(A) tail of mRNA's. Also required for the endoribonucleolytic cleavage reaction at some polyadenylation sites. May acquire specificity through interaction with a ...
Gene Name
PAPOLA
Uniprot ID
P51003
Uniprot Name
Poly(A) polymerase alpha
Molecular Weight
82841.78 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 07:24 / Updated on June 04, 2019 05:23