4-Carbamoyl-1-Beta-D-Ribofuranosyl-Imidazolium-5-Olate-5'-Phosphate
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Identification
- Generic Name
- 4-Carbamoyl-1-Beta-D-Ribofuranosyl-Imidazolium-5-Olate-5'-Phosphate
- DrugBank Accession Number
- DB01945
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 337.18
Monoisotopic: 337.031115509 - Chemical Formula
- C9H12N3O9P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Imidazole ribonucleosides and ribonucleotides
- Sub Class
- 1-ribosyl-imidazolecarboxamides
- Direct Parent
- 1-ribosyl-imidazolecarboxamides
- Alternative Parents
- Pentose phosphates / Glycosylamines / Monosaccharide phosphates / 2-heteroaryl carboxamides / Carbonylimidazoles / Alkyl phosphates / N-substituted imidazoles / Vinylogous amides / Heteroaromatic compounds / Vinylogous acids show 10 more
- Substituents
- 1,2-diol / 1-ribosyl-imidazolecarboxamide / 2-heteroaryl carboxamide / Alcohol / Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Azole / Carboxamide group / Carboxylic acid derivative show 27 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- 1-(phosphoribosyl)imidazole (CHEBI:44240)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KTKAFSMJDTUUAN-UUOKFMHZSA-L
- InChI
- InChI=1S/C9H14N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,13-14,16H,1H2,(H2,10,15)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1
- IUPAC Name
- 4-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1H-imidazol-5-olate
- SMILES
- [H][C@]1(COP(O)([O-])=O)O[C@@]([H])(N2C=NC(C(N)=O)=C2[O-])[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1pvn
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 4.66 mg/mL ALOGPS logP -2 ALOGPS logP -3.6 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 1.21 Chemaxon pKa (Strongest Basic) 2.78 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 203.25 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 75.85 m3·mol-1 Chemaxon Polarizability 27.57 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9583 Blood Brain Barrier + 0.7088 Caco-2 permeable - 0.662 P-glycoprotein substrate Non-substrate 0.5404 P-glycoprotein inhibitor I Non-inhibitor 0.8345 P-glycoprotein inhibitor II Non-inhibitor 0.963 Renal organic cation transporter Non-inhibitor 0.9566 CYP450 2C9 substrate Non-substrate 0.8894 CYP450 2D6 substrate Non-substrate 0.8253 CYP450 3A4 substrate Non-substrate 0.5715 CYP450 1A2 substrate Non-inhibitor 0.7858 CYP450 2C9 inhibitor Non-inhibitor 0.8105 CYP450 2D6 inhibitor Non-inhibitor 0.8804 CYP450 2C19 inhibitor Non-inhibitor 0.7679 CYP450 3A4 inhibitor Non-inhibitor 0.8338 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9761 Ames test Non AMES toxic 0.5906 Carcinogenicity Non-carcinogens 0.8687 Biodegradation Ready biodegradable 0.7853 Rat acute toxicity 2.5200 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9576 hERG inhibition (predictor II) Non-inhibitor 0.8357
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 156.27696 predictedDeepCCS 1.0 (2019) [M+H]+ 158.67265 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.46217 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52