NAV

Pantoyl Adenylate

Identification

Generic Name
Pantoyl Adenylate
DrugBank Accession Number
DB02694
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 477.363
Monoisotopic: 477.126078525
Chemical Formula
C16H24N5O10P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPantothenate synthetaseNot AvailableMycobacterium tuberculosis
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'-acylphosphoadenosines. These are ribonucleoside derivatives containing an adenoside moiety, where the phosphate group is acylated.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Purine ribonucleotides
Direct Parent
5'-acylphosphoadenosines
Alternative Parents
Pentose phosphates / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Acyl phosphates / Aminopyrimidines and derivatives / Monoalkyl phosphates / N-substituted imidazoles / Imidolactams / Tetrahydrofurans
show 14 more
Substituents
5'-acylphosphoadenosine / 6-aminopurine / Acyl phosphate / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle
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
GDPVENOGSVMRJL-FSRKKXLISA-N
InChI
InChI=1S/C16H24N5O10P/c1-16(2,4-22)11(25)15(26)31-32(27,28)29-3-7-9(23)10(24)14(30-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-11,14,22-25H,3-4H2,1-2H3,(H,27,28)(H2,17,18,19)/t7-,9-,10-,11+,14-/m1/s1
IUPAC Name
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]oxy})phosphinic acid
SMILES
[H][C@](O)(C(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)C(C)(C)CO

References

General References
Not Available
PubChem Compound
447261
PubChem Substance
46507479
ChemSpider
394407
ZINC
ZINC000015779814
PDBe Ligand
PAJ
PDB Entries
1n2h / 1n2i / 3ag6

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 Solubility2.93 mg/mLALOGPS
logP-1.8ALOGPS
logP-5Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)0.77Chemaxon
pKa (Strongest Basic)3.94Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area232.6 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity104.58 m3·mol-1Chemaxon
Polarizability42.73 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5919
Blood Brain Barrier-0.6835
Caco-2 permeable-0.7555
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.8216
P-glycoprotein inhibitor IINon-inhibitor0.9843
Renal organic cation transporterNon-inhibitor0.9775
CYP450 2C9 substrateNon-substrate0.8517
CYP450 2D6 substrateNon-substrate0.8274
CYP450 3A4 substrateSubstrate0.5154
CYP450 1A2 substrateNon-inhibitor0.8347
CYP450 2C9 inhibitorNon-inhibitor0.8764
CYP450 2D6 inhibitorNon-inhibitor0.8499
CYP450 2C19 inhibitorNon-inhibitor0.8575
CYP450 3A4 inhibitorNon-inhibitor0.8765
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9207
Ames testNon AMES toxic0.8026
CarcinogenicityNon-carcinogens0.8829
BiodegradationNot ready biodegradable0.9858
Rat acute toxicity2.7339 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9857
hERG inhibition (predictor II)Non-inhibitor0.8131
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/MSsplash10-01tc-0000900000-ddbdbc16e89e0425bac1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-4000900000-13dfe8c5895abaee4c5f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gw0-3793700000-ae199d5cb768549d8fb5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-713f9e15dd80cde924a4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4u-9300000000-7c901e482d2a3758f84c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-9801200000-a304a53452c888fb8c8f
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]-184.91718
predicted
DeepCCS 1.0 (2019)
[M+H]+187.17639
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.35062
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Pantothenate synthetase
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Catalyzes the condensation of pantoate with beta-alanine in an ATP-dependent reaction via a pantoyl-adenylate intermediate.
Specific Function
Atp binding
Gene Name
panC
Uniprot ID
P9WIL5
Uniprot Name
Pantothenate synthetase
Molecular Weight
32677.14 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 August 01, 2020 13:45