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Identification
Name4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole
Accession NumberDB03980  (EXPT02850)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 309.3408
Monoisotopic: 309.138973742
Chemical FormulaC17H16FN5
InChI KeyDFEYXQGDDCDXJK-UHFFFAOYSA-N
InChI
InChI=1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)
IUPAC Name
4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine
SMILES
NC1=NC(=CC=N1)C1=C(N=CN1CC1CC1)C1=CC=C(F)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassAzoles
SubclassImidazoles
Direct parentPhenylimidazoles
Alternative parentsFluorobenzenes; Primary Aromatic Amines; Pyrimidines and Pyrimidine Derivatives; N-substituted Imidazoles; Aryl Fluorides; Polyamines; Organofluorides
Substituentsfluorobenzene; aryl halide; primary aromatic amine; aryl fluoride; n-substituted imidazole; benzene; pyrimidine; polyamine; organohalogen; organofluoride; amine; primary amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
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 + 0.9968
Blood Brain Barrier + 0.9365
Caco-2 permeable + 0.5475
P-glycoprotein substrate Non-substrate 0.607
P-glycoprotein inhibitor I Non-inhibitor 0.7301
P-glycoprotein inhibitor II Non-inhibitor 0.5176
Renal organic cation transporter Inhibitor 0.5186
CYP450 2C9 substrate Non-substrate 0.8921
CYP450 2D6 substrate Non-substrate 0.839
CYP450 3A4 substrate Non-substrate 0.6231
CYP450 1A2 substrate Inhibitor 0.8529
CYP450 2C9 substrate Non-inhibitor 0.5358
CYP450 2D6 substrate Inhibitor 0.7166
CYP450 2C19 substrate Inhibitor 0.6299
CYP450 3A4 substrate Inhibitor 0.5889
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8768
Ames test AMES toxic 0.5325
Carcinogenicity Non-carcinogens 0.9044
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.7207 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.865
hERG inhibition (predictor II) Inhibitor 0.7717
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.18e-02 g/lALOGPS
logP3.13ALOGPS
logP2.91ChemAxon
logS-3.7ALOGPS
pKa (strongest acidic)16.38ChemAxon
pKa (strongest basic)4.8ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count1ChemAxon
polar surface area69.62ChemAxon
rotatable bond count4ChemAxon
refractivity86.78ChemAxon
polarizability31.63ChemAxon
number of rings4ChemAxon
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 Compound5172
PubChem Substance46508668
ChemSpider4985
BindingDB15238
HETSB5
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Mitogen-activated protein kinase 14

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mitogen-activated protein kinase 14 Q16539 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 June 13, 2005 07:24 / Updated on September 16, 2013 17:23