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Identification
Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
Accession NumberDB08700
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 450.337
Monoisotopic: 449.11854397
Chemical FormulaC21H22Cl2FN5O
InChI KeyInChIKey=KTEIFNKAUNYNJU-GFCCVEGCSA-N
InChI
InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
IUPAC Name
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine
SMILES
[H][C@](C)(OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyridines and Derivatives
SubclassPyrazolylpyridines
Direct parentPyrazolylpyridines
Alternative parentsBenzylethers; Dichlorobenzenes; Alkyl Aryl Ethers; Fluorobenzenes; Aminopiperidines; Aminopyridines and Derivatives; Primary Aromatic Amines; Aryl Chlorides; Aryl Fluorides; Pyrazoles; Dialkylamines; Polyamines; Organochlorides; Organofluorides
Substituentsbenzylether; 1,3-dichlorobenzene; aminopyridine; chlorobenzene; fluorobenzene; 4-aminopiperidine; alkyl aryl ether; primary aromatic amine; piperidine; aryl chloride; aryl halide; aryl fluoride; benzene; azole; pyrazole; secondary amine; secondary aliphatic amine; polyamine; ether; organochloride; organohalogen; organofluoride; primary amine; organonitrogen compound; amine
Classification descriptionThis compound belongs to the pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a 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 + 1.0
Blood Brain Barrier + 0.9721
Caco-2 permeable - 0.5672
P-glycoprotein substrate Substrate 0.6938
P-glycoprotein inhibitor I Non-inhibitor 0.6713
P-glycoprotein inhibitor II Inhibitor 0.7105
Renal organic cation transporter Inhibitor 0.5464
CYP450 2C9 substrate Non-substrate 0.7545
CYP450 2D6 substrate Non-substrate 0.7023
CYP450 3A4 substrate Substrate 0.6029
CYP450 1A2 substrate Inhibitor 0.6676
CYP450 2C9 substrate Inhibitor 0.5
CYP450 2D6 substrate Non-inhibitor 0.8662
CYP450 2C19 substrate Inhibitor 0.6237
CYP450 3A4 substrate Non-inhibitor 0.6301
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8676
Ames test Non AMES toxic 0.5981
Carcinogenicity Non-carcinogens 0.8018
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.6581 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.643
hERG inhibition (predictor II) Inhibitor 0.7877
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.11e-03 g/lALOGPS
logP3.82ALOGPS
logP3.57ChemAxon
logS-4.9ALOGPS
pKa (strongest basic)10.12ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count2ChemAxon
polar surface area77.99ChemAxon
rotatable bond count5ChemAxon
refractivity128.43ChemAxon
polarizability45.44ChemAxon
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
ChemSpider9801307
HETVGH
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Hepatocyte growth factor receptor

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Hepatocyte growth factor receptor P08581 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
Drug created on September 15, 2010 15:34 / Updated on September 16, 2013 18:10