NAV

P1-(adenosine-5'-P5-(uridine-5')pentaphosphate

Identification

Generic Name
P1-(adenosine-5'-P5-(uridine-5')pentaphosphate
DrugBank Accession Number
DB03664
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 893.3269
Monoisotopic: 892.987377419
Chemical Formula
C19H28N7O24P5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UUMP-CMP kinaseNot 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 (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
(5'->5')-dinucleotides
Sub Class
Not Available
Direct Parent
(5'->5')-dinucleotides
Alternative Parents
Purine ribonucleoside polyphosphates / Pyrimidine ribonucleoside polyphosphates / Purine nucleotide sugars / Purine ribonucleoside monophosphates / Pentose phosphates / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Aminopyrimidines and derivatives / Monoalkyl phosphates
show 16 more
Substituents
(5'->5')-dinucleotide / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Glycosyl compound
show 36 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
CPTLFMDLEWCNMJ-KPKSGTNCSA-N
InChI
InChI=1S/C19H28N7O24P5/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(31)12(29)8(46-18)4-44-52(35,36)48-54(39,40)50-55(41,42)49-53(37,38)47-51(33,34)43-3-7-11(28)13(30)17(45-7)25-2-1-9(27)24-19(25)32/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,20,21,22)(H,24,27,32)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
IUPAC Name
({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid
SMILES
[H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=CC(=O)N([H])C4=O)[C@@H](O)[C@H]3O)C2=NC=N1

References

General References
Not Available
PubChem Compound
448894
PubChem Substance
46504722
ChemSpider
395557
ZINC
ZINC000263620318
PDBe Ligand
UP5
PDB Entries
1uke

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 Solubility6.52 mg/mLALOGPS
logP0.29ALOGPS
logP-7.6Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)0.23Chemaxon
pKa (Strongest Basic)4.93Chemaxon
Physiological Charge-5Chemaxon
Hydrogen Acceptor Count22Chemaxon
Hydrogen Donor Count11Chemaxon
Polar Surface Area460.29 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity166.35 m3·mol-1Chemaxon
Polarizability66.72 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.761
Blood Brain Barrier+0.8115
Caco-2 permeable-0.7334
P-glycoprotein substrateNon-substrate0.5499
P-glycoprotein inhibitor INon-inhibitor0.8668
P-glycoprotein inhibitor IINon-inhibitor0.9692
Renal organic cation transporterNon-inhibitor0.9424
CYP450 2C9 substrateNon-substrate0.8011
CYP450 2D6 substrateNon-substrate0.8404
CYP450 3A4 substrateNon-substrate0.517
CYP450 1A2 substrateNon-inhibitor0.8704
CYP450 2C9 inhibitorNon-inhibitor0.908
CYP450 2D6 inhibitorNon-inhibitor0.8995
CYP450 2C19 inhibitorNon-inhibitor0.8939
CYP450 3A4 inhibitorNon-inhibitor0.8025
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9029
Ames testNon AMES toxic0.9209
CarcinogenicityNon-carcinogens0.8928
BiodegradationNot ready biodegradable0.9863
Rat acute toxicity2.5220 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9588
hERG inhibition (predictor II)Non-inhibitor0.5516
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/MSsplash10-01ox-0000000490-aff5f47ecd7ec722fd28
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0000000090-ea864889c0540c7ca051
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0100000590-96a1d270b2423ed8aadf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-0000000290-d8b065a9527cb94ff9c3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000210-05586352d022482f78b2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-2200132290-685a5a7a70c17d784eff
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-210.2938
predicted
DeepCCS 1.0 (2019)
[M+H]+212.38402
predicted
DeepCCS 1.0 (2019)
[M+Na]+218.84802
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. UMP-CMP kinase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Uridylate kinase activity
Specific Function
Catalyzes the phosphorylation of pyrimidine nucleoside monophosphates at the expense of ATP. Plays an important role in de novo pyrimidine nucleotide biosynthesis. Has preference for UMP and CMP as...
Gene Name
CMPK1
Uniprot ID
P30085
Uniprot Name
UMP-CMP kinase
Molecular Weight
22222.175 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