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Identification
Name5-Chloro-6-[(2-Iminopyrrolidin-1-Yl)Methyl]Pyrimidine-2,4(1h,3h)-Dione
Accession NumberDB02631  (EXPT00961)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 242.662
Monoisotopic: 242.057053323
Chemical FormulaC9H11ClN4O2
InChI KeyQQHMKNYGKVVGCZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)
IUPAC Name
5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
SMILES
ClC1=C(CN2CCCC2=N)NC(=O)NC1=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassDiazines
SubclassPyrimidines and Pyrimidine Derivatives
Direct parentHalopyrimidines
Alternative parentsPyrimidones; Aryl Chlorides; Hydropyrimidines; Pyrrolidines; Tertiary Amines; Polyamines; Carboxamidines; Organochlorides
Substituentsaryl halide; aryl chloride; hydropyrimidine; pyrrolidine; tertiary amine; carboxylic acid amidine; amidine; polyamine; organohalogen; organochloride; amine; organonitrogen compound
Classification descriptionThis compound belongs to the halopyrimidines. These are aromatic compounds containing an halogen atom linked to a pyrimidine ring.
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 + 0.9298
Blood Brain Barrier + 0.7109
Caco-2 permeable - 0.6605
P-glycoprotein substrate Substrate 0.666
P-glycoprotein inhibitor I Non-inhibitor 0.6963
P-glycoprotein inhibitor II Non-inhibitor 0.7855
Renal organic cation transporter Inhibitor 0.5929
CYP450 2C9 substrate Non-substrate 0.7262
CYP450 2D6 substrate Non-substrate 0.8109
CYP450 3A4 substrate Non-substrate 0.5061
CYP450 1A2 substrate Non-inhibitor 0.7565
CYP450 2C9 substrate Non-inhibitor 0.7919
CYP450 2D6 substrate Non-inhibitor 0.7589
CYP450 2C19 substrate Non-inhibitor 0.6378
CYP450 3A4 substrate Non-inhibitor 0.7075
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7609
Ames test Non AMES toxic 0.5631
Carcinogenicity Non-carcinogens 0.8968
Biodegradation Not ready biodegradable 0.9773
Rat acute toxicity 2.6330 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.5649
hERG inhibition (predictor II) Inhibitor 0.6776
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility7.31e-01 g/lALOGPS
logP-0.21ALOGPS
logP-2ChemAxon
logS-2.5ALOGPS
pKa (strongest acidic)7.85ChemAxon
pKa (strongest basic)11.55ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area85.29ChemAxon
rotatable bond count2ChemAxon
refractivity69.89ChemAxon
polarizability22.08ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound6323266
PubChem Substance46508204
BindingDB20079
HETCMU
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Thymidine phosphorylase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Thymidine phosphorylase P19971 Details

Enzymes

1. Thymidine phosphorylase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Thymidine phosphorylase P19971 Details
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18