Cyclouridine
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Identification
- Generic Name
- Cyclouridine
- DrugBank Accession Number
- DB04627
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 226.1861
Monoisotopic: 226.05897144 - Chemical Formula
- C9H10N2O5
- Synonyms
- 2,2'-Anhydrouridine
- 2,2'-O-Cyclouridine
- O2,2'-Cyclouridine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUridine phosphorylase Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Pyrimidones
- Alternative Parents
- Alkyl aryl ethers / Monosaccharides / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds show 3 more
- Substituents
- Alcohol / Alkyl aryl ether / Aromatic heteropolycyclic compound / Azacycle / Ether / Heteroaromatic compound / Hydrocarbon derivative / Monosaccharide / Organic nitrogen compound / Organic oxide show 10 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- N9APX1AAR4
- CAS number
- 3736-77-4
- InChI Key
- UUGITDASWNOAGG-CCXZUQQUSA-N
- InChI
- InChI=1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1
- IUPAC Name
- (2R,4R,5R,6S)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.0^{2,6}]dodeca-8,11-dien-10-one
- SMILES
- OC[C@H]1O[C@@H]2[C@@H](OC3=NC(=O)C=CN23)[C@@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 806138
- PubChem Substance
- 46505052
- ChemSpider
- 705423
- ChEMBL
- CHEMBL3251336
- ZINC
- ZINC000000315929
- PDBe Ligand
- ANU
- PDB Entries
- 1zl2 / 2oec / 2pga / 3c74 / 3fwp
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 56.2 mg/mL ALOGPS logP -1.6 ALOGPS logP -1.3 Chemaxon logS -0.6 ALOGPS pKa (Strongest Acidic) 12.98 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 91.59 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 49.78 m3·mol-1 Chemaxon Polarizability 20.45 Å3 Chemaxon Number of Rings 3 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 + 0.9758 Blood Brain Barrier + 0.7796 Caco-2 permeable - 0.7848 P-glycoprotein substrate Non-substrate 0.7958 P-glycoprotein inhibitor I Non-inhibitor 0.9529 P-glycoprotein inhibitor II Non-inhibitor 0.9235 Renal organic cation transporter Non-inhibitor 0.9024 CYP450 2C9 substrate Non-substrate 0.7915 CYP450 2D6 substrate Non-substrate 0.8272 CYP450 3A4 substrate Non-substrate 0.5914 CYP450 1A2 substrate Non-inhibitor 0.7605 CYP450 2C9 inhibitor Non-inhibitor 0.8741 CYP450 2D6 inhibitor Non-inhibitor 0.9437 CYP450 2C19 inhibitor Non-inhibitor 0.9172 CYP450 3A4 inhibitor Non-inhibitor 0.9705 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.894 Ames test Non AMES toxic 0.7266 Carcinogenicity Non-carcinogens 0.9211 Biodegradation Not ready biodegradable 0.7115 Rat acute toxicity 1.7859 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9664 hERG inhibition (predictor II) Non-inhibitor 0.9496
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a5l-9610000000-5243c7498e2b954046e0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-c72cb9a92d5eecd7b40a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0490000000-1b56206af93d28be4386 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0940000000-6f4d9b0f84e74eedad6c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05n1-1920000000-dece0d315c5130912152 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ldi-3900000000-f7f5f21cf6a71db7dfae Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pb9-9800000000-4f71d301395a88b62575 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]- 148.77654 predictedDeepCCS 1.0 (2019) [M+H]+ 151.1721 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.01529 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsUridine phosphorylase
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Uridine phosphorylase activity
- Specific Function
- Catalyzes the reversible phosphorylytic cleavage of uridine and deoxyuridine to uracil and ribose- or deoxyribose-1-phosphate. The produced molecules are then utilized as carbon and energy sources ...
- Gene Name
- udp
- Uniprot ID
- P0A1F6
- Uniprot Name
- Uridine phosphorylase
- Molecular Weight
- 27138.91 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52