5-iodotubercidin
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Identification
- Generic Name
- 5-iodotubercidin
- DrugBank Accession Number
- DB04604
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 392.1498
Monoisotopic: 391.998148344 - Chemical Formula
- C11H13IN4O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase haspin Not Available Humans UMitogen-activated protein kinase 3 Not Available Humans UCasein kinase I isoform gamma-2 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyrrolopyrimidine nucleosides and nucleotides. These are nucleoside derivatives containing a ribose derivative which is n-glycosylated to a pyrrolopyrimidine. Also called deazapurine nucleosides, they are analogs of purine nucleosides with the N atom of the purine being replaced by a C atom at position 7.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Pyrrolopyrimidine nucleosides and nucleotides
- Sub Class
- Not Available
- Direct Parent
- Pyrrolopyrimidine nucleosides and nucleotides
- Alternative Parents
- Glycosylamines / Pentoses / Pyrrolo[2,3-d]pyrimidines / Aminopyrimidines and derivatives / Substituted pyrroles / Aryl iodides / Imidolactams / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols show 7 more
- Substituents
- Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl halide / Aryl iodide / Azacycle / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative show 23 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- organoiodine compound (CHEBI:40167)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 24386-93-4
- InChI Key
- WHSIXKUPQCKWBY-IOSLPCCCSA-N
- InChI
- InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,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-(hydroxymethyl)oxolane-3,4-diol
- SMILES
- [H][C@]1(CO)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
- PubChem Compound
- 97297
- PubChem Substance
- 46506259
- ChemSpider
- 87822
- BindingDB
- 50375654
- ChEBI
- 40167
- ChEMBL
- CHEMBL99203
- ZINC
- ZINC000005161616
- PDBe Ligand
- 5ID
- PDB Entries
- 2c47 / 2vuw / 2zoq / 3iq7 / 3uwp / 4ouc / 5ax3 / 5od2 / 6c67 / 6g33 … show 8 more
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 3.61 mg/mL ALOGPS logP -0.38 ALOGPS logP -0.35 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 12.46 Chemaxon pKa (Strongest Basic) 5.79 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 126.65 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 78.73 m3·mol-1 Chemaxon Polarizability 31.07 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 + 0.7807 Blood Brain Barrier + 0.9299 Caco-2 permeable - 0.8193 P-glycoprotein substrate Non-substrate 0.7747 P-glycoprotein inhibitor I Non-inhibitor 0.9572 P-glycoprotein inhibitor II Non-inhibitor 0.8596 Renal organic cation transporter Non-inhibitor 0.9413 CYP450 2C9 substrate Non-substrate 0.8591 CYP450 2D6 substrate Non-substrate 0.8284 CYP450 3A4 substrate Non-substrate 0.5622 CYP450 1A2 substrate Non-inhibitor 0.9205 CYP450 2C9 inhibitor Non-inhibitor 0.9235 CYP450 2D6 inhibitor Non-inhibitor 0.9365 CYP450 2C19 inhibitor Non-inhibitor 0.9123 CYP450 3A4 inhibitor Non-inhibitor 0.9282 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9296 Ames test Non AMES toxic 0.8441 Carcinogenicity Non-carcinogens 0.8951 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5829 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9893 hERG inhibition (predictor II) Non-inhibitor 0.8477
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00gl-9126000000-c0c2a637fce12869d6cb Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-0098000000-6dc79d51bcf42936dbd1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0292000000-f16de732ea648ff660da Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0190000000-bc476168eb6138aaf1af Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a59-0492000000-7412c7dbd86274af60d5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03fr-3091000000-01276dc935bee1fed7dd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-2971000000-42e778bc4a39740b3b27 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]- 174.01457 predictedDeepCCS 1.0 (2019) [M+H]+ 176.75148 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.89647 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine/threonine-protein kinase haspin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein kinase activity
- Specific Function
- Serine/threonine-protein kinase that phosphorylates histone H3 at 'Ser-3' (H3T3ph) during mitosis. This positions and activates AURKB and other components of the chromosomal passenger complex (CPC)...
- Gene Name
- GSG2
- Uniprot ID
- Q8TF76
- Uniprot Name
- Serine/threonine-protein kinase haspin
- Molecular Weight
- 88494.565 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]
2. DetailsMitogen-activated protein kinase 3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phosphatase binding
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK1/ERK2 and MAPK3/ERK1 are the 2 MAPKs which play an important role in the MAPK/ERK ca...
- Gene Name
- MAPK3
- Uniprot ID
- P27361
- Uniprot Name
- Mitogen-activated protein kinase 3
- Molecular Weight
- 43135.16 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]
3. DetailsCasein kinase I isoform gamma-2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase. Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. It can phosphorylate a large number of ...
- Gene Name
- CSNK1G2
- Uniprot ID
- P78368
- Uniprot Name
- Casein kinase I isoform gamma-2
- Molecular Weight
- 47456.89 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 11, 2007 17:48 / Updated at June 12, 2020 16:52