3-Deazacytidine
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Identification
- Generic Name
- 3-Deazacytidine
- DrugBank Accession Number
- DB04385
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 242.2286
Monoisotopic: 242.090271568 - Chemical Formula
- C10H14N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCytidine deaminase 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Glycosylamines
- Alternative Parents
- Pentoses / Pyridinones / Aminopyridines and derivatives / Dihydropyridines / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Lactams / Azacyclic compounds show 6 more
- Substituents
- Alcohol / Amine / Aminopyridine / Aromatic heteromonocyclic compound / Azacycle / Dihydropyridine / Heteroaromatic compound / Hydrocarbon derivative / Hydropyridine / Lactam show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OGADSZTVCUXSOK-PEBGCTIMSA-N
- InChI
- InChI=1S/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9(16)8(15)6(4-13)17-10/h1-3,6,8-10,13,15-16H,4,11H2/t6-,8-,9-,10-/m1/s1
- IUPAC Name
- 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyridin-2-one
- SMILES
- [H][C@]1(CO)O[C@@]([H])(N2C=CC(N)=CC2=O)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 97577
- PubChem Substance
- 46506727
- ChemSpider
- 88071
- ChEMBL
- CHEMBL1231969
- ZINC
- ZINC000006091564
- PDBe Ligand
- CTD
- PDB Entries
- 1aln
Clinical Trials
- Clinical Trials
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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 208.0 mg/mL ALOGPS logP -2.1 ALOGPS logP -2.6 Chemaxon logS -0.07 ALOGPS pKa (Strongest Acidic) 12.55 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 116.25 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 58.19 m3·mol-1 Chemaxon Polarizability 23.03 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 + 0.8319 Blood Brain Barrier + 0.8224 Caco-2 permeable - 0.8642 P-glycoprotein substrate Non-substrate 0.8053 P-glycoprotein inhibitor I Non-inhibitor 0.9673 P-glycoprotein inhibitor II Non-inhibitor 0.9174 Renal organic cation transporter Non-inhibitor 0.9425 CYP450 2C9 substrate Non-substrate 0.8352 CYP450 2D6 substrate Non-substrate 0.859 CYP450 3A4 substrate Non-substrate 0.5825 CYP450 1A2 substrate Non-inhibitor 0.9455 CYP450 2C9 inhibitor Non-inhibitor 0.9255 CYP450 2D6 inhibitor Non-inhibitor 0.9362 CYP450 2C19 inhibitor Non-inhibitor 0.9362 CYP450 3A4 inhibitor Non-inhibitor 0.9261 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.922 Ames test Non AMES toxic 0.6839 Carcinogenicity Non-carcinogens 0.922 Biodegradation Not ready biodegradable 0.9376 Rat acute toxicity 2.0520 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9959 hERG inhibition (predictor II) Non-inhibitor 0.8844
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05i3-9530000000-0218420e25f993f86bd8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-c72ba68bf10d7c7a4531 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-3920000000-e1a8ba3014d36e422fee Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-3900000000-2ad1320b90087e7fefc7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0aor-4900000000-b1d441c6a96ce0ca9550 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-009i-7900000000-1b0452583a87cda41b86 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-9300000000-9333e5e9599a7ec0d814 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]- 152.23514 predictedDeepCCS 1.0 (2019) [M+H]+ 154.6307 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.48903 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCytidine deaminase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- This enzyme scavenges exogenous and endogenous cytidine and 2'-deoxycytidine for UMP synthesis.
- Specific Function
- cytidine deaminase activity
- Gene Name
- cdd
- Uniprot ID
- P0ABF6
- Uniprot Name
- Cytidine deaminase
- Molecular Weight
- 31539.445 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52