Identification
Name1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Accession NumberDB08699
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 295.3821
Monoisotopic: 295.179695697
Chemical FormulaC17H21N5
InChI KeyFYCOTGCSHZKHPR-UHFFFAOYSA-N
InChI
InChI=1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)
IUPAC Name
1-tert-butyl-3-[(3-methylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILES
CC1=CC(CC2=NN(C3=C2C(N)=NC=N3)C(C)(C)C)=CC=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Calcium/calmodulin-dependent protein kinase type II subunit gammaProteinunknownNot AvailableHumanQ13555 details
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0509 mg/mLALOGPS
logP3.38ALOGPS
logP3.16ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)19.98ChemAxon
pKa (Strongest Basic)6.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.62 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity101.08 m3·mol-1ChemAxon
Polarizability32.93 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9949
Blood Brain Barrier+0.9713
Caco-2 permeable+0.5
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.692
P-glycoprotein inhibitor IIInhibitor0.642
Renal organic cation transporterNon-inhibitor0.6419
CYP450 2C9 substrateNon-substrate0.8112
CYP450 2D6 substrateNon-substrate0.8527
CYP450 3A4 substrateSubstrate0.6213
CYP450 1A2 substrateInhibitor0.7736
CYP450 2C9 inhibitorNon-inhibitor0.7065
CYP450 2D6 inhibitorNon-inhibitor0.8886
CYP450 2C19 inhibitorNon-inhibitor0.6618
CYP450 3A4 inhibitorNon-inhibitor0.6397
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6859
Ames testAMES toxic0.6651
CarcinogenicityNon-carcinogens0.8473
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5015 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9568
hERG inhibition (predictor II)Non-inhibitor0.67
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as pyrazolo[3,4-d]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to but and not sharing a nitrogen atom with a pyrimidine ring.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassPyrazolopyrimidines
Direct ParentPyrazolo[3,4-d]pyrimidines
Alternative ParentsToluenes / Aminopyrimidines and derivatives / Primary aromatic amines / Imidolactams / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
SubstituentsPyrazolo[3,4-d]pyrimidine / Aminopyrimidine / Toluene / Monocyclic benzene moiety / Primary aromatic amine / Pyrimidine / Benzenoid / Imidolactam / Pyrazole / Azole
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein homodimerization activity
Specific Function:
Calcium/calmodulin-dependent protein kinase that functions autonomously after Ca(2+)/calmodulin-binding and autophosphorylation, and is involved in sarcoplsamic reticulum Ca(2+) transport in skeletal muscle and may function in dendritic spine and synapse formation and neuronal plasticity. In slow-twitch muscles, is involved in regulation of sarcoplasmic reticulum (SR) Ca(2+) transport and in fa...
Gene Name:
CAMK2G
Uniprot ID:
Q13555
Uniprot Name:
Calcium/calmodulin-dependent protein kinase type II subunit gamma
Molecular Weight:
62608.655 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 ]
Drug created on September 15, 2010 15:34 / Updated on June 11, 2017 21:20