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Identification
Name5-iodotubercidin
Accession NumberDB04604
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number24386-93-4
WeightAverage: 392.1498
Monoisotopic: 391.998148344
Chemical FormulaC11H13IN4O4
InChI KeyWHSIXKUPQCKWBY-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassGlycosyl Compounds
Direct parentGlycosylamines
Alternative parentsPentoses; Pyrrolopyrimidines; Aminopyrimidines and Derivatives; Primary Aromatic Amines; Aryl Iodides; N-substituted Pyrroles; Tetrahydrofurans; Oxolanes; Secondary Alcohols; 1,2-Diols; Polyamines; Ethers; Primary Alcohols; Organoiodides
Substituentspentose monosaccharide; pyrrolopyrimidine; aminopyrimidine; pyrimidine; primary aromatic amine; aryl halide; aryl iodide; substituted pyrrole; n-substituted pyrrole; monosaccharide; tetrahydrofuran; oxolane; pyrrole; 1,2-diol; secondary alcohol; polyamine; ether; primary alcohol; organoiodide; organohalogen; organonitrogen compound; amine; primary amine; alcohol
Classification descriptionThis compound belongs to the glycosylamines. These are compounds consisting of an amine with a β-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (α-aminoether).
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.9235
CYP450 2D6 substrate Non-inhibitor 0.9365
CYP450 2C19 substrate Non-inhibitor 0.9123
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.61e+00 g/lALOGPS
logP-0.38ALOGPS
logP-0.35ChemAxon
logS-2ALOGPS
pKa (strongest acidic)12.46ChemAxon
pKa (strongest basic)6.56ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count7ChemAxon
hydrogen donor count4ChemAxon
polar surface area126.65ChemAxon
rotatable bond count2ChemAxon
refractivity78.73ChemAxon
polarizability31.07ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound97297
PubChem Substance46506259
ChemSpider87822
ChEBI40167
ChEMBL
HET5ID
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Casein kinase I isoform gamma-2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Casein kinase I isoform gamma-2 P78368 Details

References:

  1. 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. Pubmed

2. Serine/threonine-protein kinase haspin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Serine/threonine-protein kinase haspin Q8TF76 Details

References:

  1. 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. Pubmed

3. Mitogen-activated protein kinase 3

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mitogen-activated protein kinase 3 P27361 Details

References:

  1. 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. Pubmed

Comments
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Drug created on September 11, 2007 11:48 / Updated on September 16, 2013 17:25