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Identification
Name1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Accession NumberDB08053
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 325.3651
Monoisotopic: 325.153874877
Chemical FormulaC17H19N5O2
InChI KeyInChIKey=ITOYZJGFTNTKKR-UHFFFAOYSA-N
InChI
InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)
IUPAC Name
1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILES
COC1=C(OC)C=C(C=C1)C1=NN(C2CCC2)C2=NC=NC(N)=C12
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Pyrazolopyrimidine
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Aminopyrimidine
  • Alkyl aryl ether
  • Imidolactam
  • Benzenoid
  • Pyrimidine
  • Primary aromatic amine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9694
Caco-2 permeable+0.5895
P-glycoprotein substrateNon-substrate0.5614
P-glycoprotein inhibitor INon-inhibitor0.7151
P-glycoprotein inhibitor IINon-inhibitor0.5141
Renal organic cation transporterNon-inhibitor0.6033
CYP450 2C9 substrateNon-substrate0.8509
CYP450 2D6 substrateNon-substrate0.7755
CYP450 3A4 substrateSubstrate0.6685
CYP450 1A2 substrateInhibitor0.7318
CYP450 2C9 inhibitorInhibitor0.734
CYP450 2D6 inhibitorNon-inhibitor0.8075
CYP450 2C19 inhibitorInhibitor0.7812
CYP450 3A4 inhibitorInhibitor0.6903
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8913
Ames testAMES toxic0.6185
CarcinogenicityNon-carcinogens0.9374
BiodegradationNot ready biodegradable0.9788
Rat acute toxicity2.4905 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8806
hERG inhibition (predictor II)Non-inhibitor0.6669
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.161 mg/mLALOGPS
logP2.73ALOGPS
logP2.26ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)19.7ChemAxon
pKa (Strongest Basic)6.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area88.08 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity102.42 m3·mol-1ChemAxon
Polarizability35.03 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Sh3/sh2 adaptor activity
Specific Function:
Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion receptors, receptor protein tyrosine kinases, G protein-coupled receptors as well as cytokine receptors. Participates in signaling pathways that control a diverse spectrum of biological activities including...
Gene Name:
SRC
Uniprot ID:
P12931
Molecular Weight:
59834.295 Da
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:10592235 ]
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Drug created on September 15, 2010 15:28 / Updated on August 17, 2016 12:24