Pantoyl Adenylate
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Identification
- Generic Name
- Pantoyl Adenylate
- DrugBank Accession Number
- DB02694
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 477.363
Monoisotopic: 477.126078525 - Chemical Formula
- C16H24N5O10P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPantothenate synthetase Not Available Mycobacterium 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 447261
- PubChem Substance
- 46507479
- ChemSpider
- 394407
- ZINC
- ZINC000015779814
- PDBe Ligand
- PAJ
- PDB Entries
- 1n2h / 1n2i / 3ag6
Clinical Trials
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
Property Value Source Water Solubility 2.93 mg/mL ALOGPS logP -1.8 ALOGPS logP -5 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 0.77 Chemaxon pKa (Strongest Basic) 3.94 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 232.6 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 104.58 m3·mol-1 Chemaxon Polarizability 42.73 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5919 Blood Brain Barrier - 0.6835 Caco-2 permeable - 0.7555 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.8216 P-glycoprotein inhibitor II Non-inhibitor 0.9843 Renal organic cation transporter Non-inhibitor 0.9775 CYP450 2C9 substrate Non-substrate 0.8517 CYP450 2D6 substrate Non-substrate 0.8274 CYP450 3A4 substrate Substrate 0.5154 CYP450 1A2 substrate Non-inhibitor 0.8347 CYP450 2C9 inhibitor Non-inhibitor 0.8764 CYP450 2D6 inhibitor Non-inhibitor 0.8499 CYP450 2C19 inhibitor Non-inhibitor 0.8575 CYP450 3A4 inhibitor Non-inhibitor 0.8765 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9207 Ames test Non AMES toxic 0.8026 Carcinogenicity Non-carcinogens 0.8829 Biodegradation Not ready biodegradable 0.9858 Rat acute toxicity 2.7339 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9857 hERG inhibition (predictor II) Non-inhibitor 0.8131
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01tc-0000900000-ddbdbc16e89e0425bac1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-4000900000-13dfe8c5895abaee4c5f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0gw0-3793700000-ae199d5cb768549d8fb5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-713f9e15dd80cde924a4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4u-9300000000-7c901e482d2a3758f84c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-9801200000-a304a53452c888fb8c8f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.91718 predictedDeepCCS 1.0 (2019) [M+H]+ 187.17639 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.35062 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPantothenate 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
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45