7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
Star0
Identification
- Generic Name
- 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
- DrugBank Accession Number
- DB07173
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 376.1504
Monoisotopic: 376.003233722 - Chemical Formula
- C11H13IN4O3
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAdenosine kinase 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. 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 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
- Pyrrolo[2,3-d]pyrimidines / Aminopyrimidines and derivatives / Substituted pyrroles / Imidolactams / Aryl iodides / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / 1,2-diols / Oxacyclic compounds show 5 more
- Substituents
- 1,2-diol / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl halide / Aryl iodide / Azacycle / Heteroaromatic compound / Hydrocarbon derivative show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- organoiodine compound, N-glycosylpyrrolopyrimidine (CHEBI:40125)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NTXUAWGNGBSCRS-TZQXKBMNSA-N
- InChI
- InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1
- IUPAC Name
- (2R,3R,4S,5R)-2-{4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-methyloxolane-3,4-diol
- SMILES
- [H][C@]1(C)O[C@@]([H])(N2C=C(I)C3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PDB Entries
- 2i6a
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 2.55 mg/mL ALOGPS logP 0.42 ALOGPS logP 0.7 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 12.48 Chemaxon pKa (Strongest Basic) 5.79 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 106.42 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 77.19 m3·mol-1 Chemaxon Polarizability 30.27 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9849 Blood Brain Barrier + 0.8719 Caco-2 permeable - 0.6029 P-glycoprotein substrate Non-substrate 0.7492 P-glycoprotein inhibitor I Non-inhibitor 0.9408 P-glycoprotein inhibitor II Non-inhibitor 0.8562 Renal organic cation transporter Non-inhibitor 0.9579 CYP450 2C9 substrate Non-substrate 0.8291 CYP450 2D6 substrate Non-substrate 0.8382 CYP450 3A4 substrate Non-substrate 0.5747 CYP450 1A2 substrate Non-inhibitor 0.8167 CYP450 2C9 inhibitor Non-inhibitor 0.8455 CYP450 2D6 inhibitor Non-inhibitor 0.8973 CYP450 2C19 inhibitor Non-inhibitor 0.7416 CYP450 3A4 inhibitor Non-inhibitor 0.943 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8678 Ames test Non AMES toxic 0.6353 Carcinogenicity Non-carcinogens 0.855 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4812 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9905 hERG inhibition (predictor II) Non-inhibitor 0.8489
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a6u-9025000000-1b0d419dd8904f9152e0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01t9-0069000000-7bd5b90dc429a566b1f2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0pb9-1079000000-c2f804a9702693215e88 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0091000000-923d32a95b2af047f871 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a59-1492000000-80af86db456d0f5f7575 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03xr-0094000000-e6ebf65a74527254721a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-0590000000-54d163fde3c88cc17170 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]- 169.3847869 predictedDarkChem Lite v0.1.0 [M-H]- 171.99242 predictedDeepCCS 1.0 (2019) [M+H]+ 169.5497869 predictedDarkChem Lite v0.1.0 [M+H]+ 174.63371 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.0607869 predictedDarkChem Lite v0.1.0 [M+Na]+ 182.86531 predictedDeepCCS 1.0 (2019)
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.
1. DetailsAdenosine kinase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Poly(a) rna binding
- Specific Function
- ATP dependent phosphorylation of adenosine and other related nucleoside analogs to monophosphate derivatives. Serves as a potential regulator of concentrations of extracellular adenosine and intrac...
- Gene Name
- ADK
- Uniprot ID
- P55263
- Uniprot Name
- Adenosine kinase
- Molecular Weight
- 40545.075 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 September 15, 2010 21:19 / Updated at June 12, 2020 16:52