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Identification
Name1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA
Accession NumberDB07314
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 333.73
Monoisotopic: 333.062866982
Chemical FormulaC14H12ClN5O3
InChI KeyURQYPXQXSVUVRG-UHFFFAOYSA-N
InChI
InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)
IUPAC Name
1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea
SMILES
COC1=CC(OC)=C(NC(=O)NC2=NC=C(N=C2)C#N)C=C1Cl
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenol Ethers
Direct parentAnisoles
Alternative parentsAlkyl Aryl Ethers; Chlorobenzenes; Pyrazines; Aryl Chlorides; Nitriles; Polyamines; Organochlorides
Substituentsalkyl aryl ether; chlorobenzene; aryl chloride; aryl halide; pyrazine; carbonitrile; polyamine; nitrile; ether; organochloride; organohalogen; amine; organonitrogen compound
Classification descriptionThis compound belongs to the anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof.
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 + 0.9917
Blood Brain Barrier + 0.7822
Caco-2 permeable + 0.5135
P-glycoprotein substrate Non-substrate 0.623
P-glycoprotein inhibitor I Non-inhibitor 0.8346
P-glycoprotein inhibitor II Non-inhibitor 0.9046
Renal organic cation transporter Non-inhibitor 0.8775
CYP450 2C9 substrate Non-substrate 0.7282
CYP450 2D6 substrate Non-substrate 0.8418
CYP450 3A4 substrate Non-substrate 0.5309
CYP450 1A2 substrate Inhibitor 0.7034
CYP450 2C9 substrate Non-inhibitor 0.9136
CYP450 2D6 substrate Non-inhibitor 0.9334
CYP450 2C19 substrate Non-inhibitor 0.6446
CYP450 3A4 substrate Non-inhibitor 0.5968
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5984
Ames test Non AMES toxic 0.679
Carcinogenicity Non-carcinogens 0.877
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.4913 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9124
hERG inhibition (predictor II) Non-inhibitor 0.8352
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.12e-02 g/lALOGPS
logP1.78ALOGPS
logP1.81ChemAxon
logS-3.7ALOGPS
pKa (strongest acidic)10.44ChemAxon
pKa (strongest basic)-3.8ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count2ChemAxon
polar surface area109.16ChemAxon
rotatable bond count4ChemAxon
refractivity85.13ChemAxon
polarizability31.85ChemAxon
number of rings2ChemAxon
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 Compound16122643
PubChem Substance99443785
ChemSpider17279556
HETA42
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Serine/threonine-protein kinase Chk1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Serine/threonine-protein kinase Chk1 O14757 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

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Drug created on September 15, 2010 15:20 / Updated on September 16, 2013 18:06