Hydantocidin-5'-phosphate
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Identification
- Generic Name
- Hydantocidin-5'-phosphate
- DrugBank Accession Number
- DB02493
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 298.144
Monoisotopic: 298.020216472 - Chemical Formula
- C7H11N2O9P
- Synonyms
- [(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-6-oxa-1,3-diazaspiro[4.4]non-7-yl]methyl dihydrogen phosphate
- Phosphohydantocidin
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAdenylosuccinate synthetase Not Available Escherichia coli (strain K12) - 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 pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Pentose phosphates
- Alternative Parents
- Alpha amino acids and derivatives / Monosaccharide phosphates / 5-monosubstituted hydantoins / N-acyl ureas / Monoalkyl phosphates / Tetrahydrofurans / Dicarboximides / Secondary alcohols / 1,2-diols / Oxacyclic compounds show 6 more
- Substituents
- 1,2-diol / 5-monosubstituted hydantoin / Alcohol / Aliphatic heteropolycyclic compound / Alkyl phosphate / Alpha-amino acid or derivatives / Azacycle / Carbonic acid derivative / Carbonyl group / Carboxylic acid derivative show 22 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HVXIMXHBUJADCC-GTBMBKLPSA-N
- InChI
- InChI=1S/C7H11N2O9P/c10-3-2(1-17-19(14,15)16)18-7(4(3)11)5(12)8-6(13)9-7/h2-4,10-11H,1H2,(H2,14,15,16)(H2,8,9,12,13)/t2-,3-,4-,7+/m1/s1
- IUPAC Name
- {[(5S,7R,8S,9R)-2,4,8,9-tetrahydroxy-6-oxa-1,3-diazaspiro[4.4]nona-1,3-dien-7-yl]methoxy}phosphonic acid
- SMILES
- [H]N1C(=O)N([H])[C@@]2(O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446561
- PubChem Substance
- 46507659
- ChemSpider
- 393883
- BindingDB
- 50149203
- ChEMBL
- CHEMBL323799
- ZINC
- ZINC000013507911
- PDBe Ligand
- H5P
- PDB Entries
- 1juy / 1soo
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 12.8 mg/mL ALOGPS logP -2 ALOGPS logP -1.6 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 0.41 Chemaxon pKa (Strongest Basic) -2.5 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 181.63 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 54.92 m3·mol-1 Chemaxon Polarizability 23.59 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9873 Blood Brain Barrier + 0.6845 Caco-2 permeable - 0.6827 P-glycoprotein substrate Non-substrate 0.6184 P-glycoprotein inhibitor I Non-inhibitor 0.8247 P-glycoprotein inhibitor II Non-inhibitor 0.9954 Renal organic cation transporter Non-inhibitor 0.9549 CYP450 2C9 substrate Non-substrate 0.7922 CYP450 2D6 substrate Non-substrate 0.8228 CYP450 3A4 substrate Non-substrate 0.6136 CYP450 1A2 substrate Non-inhibitor 0.8598 CYP450 2C9 inhibitor Non-inhibitor 0.9081 CYP450 2D6 inhibitor Non-inhibitor 0.9159 CYP450 2C19 inhibitor Non-inhibitor 0.8887 CYP450 3A4 inhibitor Non-inhibitor 0.9791 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9904 Ames test Non AMES toxic 0.6684 Carcinogenicity Non-carcinogens 0.9138 Biodegradation Ready biodegradable 0.5283 Rat acute toxicity 2.3141 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9692 hERG inhibition (predictor II) Non-inhibitor 0.8926
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9320000000-dea2b769a7812098b23f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-b6a23c0c79eabb1e7b0e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9010000000-c642a7a7ab3cd61dce7f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0gb9-1290000000-f2227d50fe8bff4bdac7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004m-9000000000-71efc7e35753573c33b6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-017j-5910000000-d8f37c458948e2e8c463 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-37117c0d79499f6935bd 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]- 147.5059 predictedDeepCCS 1.0 (2019) [M+H]+ 149.90149 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.99911 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAdenylosuccinate synthetase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Magnesium ion binding
- Specific Function
- Plays an important role in the de novo pathway of purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP.
- Gene Name
- purA
- Uniprot ID
- P0A7D4
- Uniprot Name
- Adenylosuccinate synthetase
- Molecular Weight
- 47344.585 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17