Identification
- Generic Name
- 1-Beta-Ribofuranosyl-1,3-Diazepinone
- DrugBank Accession Number
- DB03185
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-Beta-Ribofuranosyl-1,3-Diazepinone (DB03185)
- Weight
- Average: 242.2286
Monoisotopic: 242.090271568 - Chemical Formula
- C10H14N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCytidine deaminase Not Available Humans - 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.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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MEPCJRCEYSZBDO-FNCVBFRFSA-N
- InChI
- InChI=1S/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-4,6-9,13-15H,5H2,(H,11,16)/t6-,7-,8-,9-/m1/s1
- IUPAC Name
- 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydro-1H-1,3-diazepin-2-one
- SMILES
- [H][C@]1(CO)O[C@@]([H])(N2C=CC=CNC2=O)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287841
- PubChem Substance
- 46505407
- ChemSpider
- 4450132
- ZINC
- ZINC000033821233
- PDBe Ligand
- BRD
- PDB Entries
- 1mq0
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 183.0 mg/mL ALOGPS logP -1.4 ALOGPS logP -2 Chemaxon logS -0.12 ALOGPS pKa (Strongest Acidic) 10.29 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 102.26 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 57.26 m3·mol-1 Chemaxon Polarizability 22.78 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 + 0.8797 Blood Brain Barrier + 0.9124 Caco-2 permeable - 0.8123 P-glycoprotein substrate Non-substrate 0.773 P-glycoprotein inhibitor I Non-inhibitor 0.9512 P-glycoprotein inhibitor II Non-inhibitor 0.9274 Renal organic cation transporter Non-inhibitor 0.9467 CYP450 2C9 substrate Non-substrate 0.7022 CYP450 2D6 substrate Non-substrate 0.8447 CYP450 3A4 substrate Non-substrate 0.6112 CYP450 1A2 substrate Non-inhibitor 0.8378 CYP450 2C9 inhibitor Non-inhibitor 0.925 CYP450 2D6 inhibitor Non-inhibitor 0.9166 CYP450 2C19 inhibitor Non-inhibitor 0.8929 CYP450 3A4 inhibitor Non-inhibitor 0.9349 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9598 Ames test Non AMES toxic 0.699 Carcinogenicity Non-carcinogens 0.9198 Biodegradation Ready biodegradable 0.6516 Rat acute toxicity 1.9683 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9835 hERG inhibition (predictor II) Non-inhibitor 0.8184
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- This enzyme scavenges exogenous and endogenous cytidine and 2'-deoxycytidine for UMP synthesis.
- Gene Name
- CDA
- Uniprot ID
- P32320
- Uniprot Name
- Cytidine deaminase
- Molecular Weight
- 16184.545 Da
Enzymes
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Ligand
- General Function
- Zinc ion binding
- Specific Function
- This enzyme scavenges exogenous and endogenous cytidine and 2'-deoxycytidine for UMP synthesis.
- Gene Name
- CDA
- Uniprot ID
- P32320
- Uniprot Name
- Cytidine deaminase
- Molecular Weight
- 16184.545 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52