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Cordycepin Triphosphate

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Overview

Structure
DrugBank ID
DB01860
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Cordycepin Triphosphate
DrugBank Accession Number
DB01860
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 491.1816
Monoisotopic: 491.000830537
Chemical Formula
C10H16N5O12P3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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
Chemical TaxonomyProvided by Classyfire
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
6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
purine ribonucleoside 5'-triphosphate (CHEBI:52316)
Affected organisms
Not Available

Chemical Identifiers

UNII
59P84ZU54H
CAS number
73-04-1
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

References

General References
Not Available
PubChem Compound
65562
PubChem Substance
46506331
ChemSpider
59005
BindingDB
86487
ChEBI
52316
ChEMBL
CHEMBL480329
ZINC
ZINC000013540909
PDBe Ligand
3AT
PDB Entries
1f5a / 1fa0 / 1k90 / 1q78 / 1q79 / 1xfv / 3c23 / 3er9 / 4fhy / 4lt6 …
show 7 more

Clinical Trials

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 Solubility3.83 mg/mLALOGPS
logP-0.68ALOGPS
logP-4.7Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)0.9Chemaxon
pKa (Strongest Basic)4.93Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area258.9 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity94.72 m3·mol-1Chemaxon
Polarizability38.04 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/MSsplash10-0006-0001900000-edf87698d094cfb53a81
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0001900000-7f3f8d02441d3ed28a6c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0389500000-cb522367f9516857351b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-020c-4105900000-970b45ae7757606a79a0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-1259000000-59a6a742f9f1230bace9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9104200000-bd5afc4fc527bfb1b4b5
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]-174.74513
predicted
DeepCCS 1.0 (2019)
[M+H]+176.64058
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.28093
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Poly(A) polymerase alpha
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General 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 cleavage and polyadenylation specificity factor (CPSF) at its C-terminus
Specific Function
ATP binding
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. [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