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Identification
Name1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine
Accession NumberDB01809  (EXPT02633)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 281.3556
Monoisotopic: 281.164045633
Chemical FormulaC16H19N5
InChI KeyZVPDNRVYHLRXLX-UHFFFAOYSA-N
InChI
InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
IUPAC Name
1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILES
CC1=CC=C(C=C1)C1=NN(C2=C1C(N)=NC=N2)C(C)(C)C
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassAzoles
SubclassPyrazoles
Direct parentPhenylpyrazoles
Alternative parentsPyrazolopyrimidines; Toluenes; Aminopyrimidines and Derivatives; Primary Aromatic Amines; Polyamines
Substituentspyrazolopyrimidine; aminopyrimidine; toluene; benzene; pyrimidine; primary aromatic amine; polyamine; amine; primary amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
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 + 0.9406
Caco-2 permeable + 0.5867
P-glycoprotein substrate Non-substrate 0.6165
P-glycoprotein inhibitor I Non-inhibitor 0.7428
P-glycoprotein inhibitor II Inhibitor 0.5858
Renal organic cation transporter Non-inhibitor 0.8359
CYP450 2C9 substrate Non-substrate 0.8358
CYP450 2D6 substrate Non-substrate 0.8743
CYP450 3A4 substrate Substrate 0.5732
CYP450 1A2 substrate Inhibitor 0.8922
CYP450 2C9 substrate Inhibitor 0.5324
CYP450 2D6 substrate Non-inhibitor 0.8889
CYP450 2C19 substrate Inhibitor 0.824
CYP450 3A4 substrate Non-inhibitor 0.7379
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7916
Ames test AMES toxic 0.659
Carcinogenicity Non-carcinogens 0.8344
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.3339 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9853
hERG inhibition (predictor II) Non-inhibitor 0.6918
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0953ALOGPS
logP3.06ALOGPS
logP3.23ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)19.69ChemAxon
pKa (Strongest Basic)6.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.62 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity96.53 m3·mol-1ChemAxon
Polarizability31.75 Å3ChemAxon
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 Compound1400
PubChem Substance46508473
ChemSpider1357
BindingDB25116
HETPP1
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Tyrosine-protein kinase HCK

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Tyrosine-protein kinase HCK P08631 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. 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. Proto-oncogene tyrosine-protein kinase receptor Ret

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Proto-oncogene tyrosine-protein kinase receptor Ret P07949 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 17:16