Identification
Name1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine
Accession NumberDB03023  (EXPT02634)
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: 302.782
Monoisotopic: 302.117248276
Chemical FormulaC15H17ClN5
InChI KeyPBBRWFOVCUAONR-UHFFFAOYSA-O
InChI
InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1
IUPAC Name
4-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-2-ium
SMILES
CC(C)(C)N1[NH+]=C(C2=C1N=CN=C2N)C1=CC=C(Cl)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Tyrosine-protein kinase LckProteinunknownNot AvailableHumanP06239 details
Tyrosine-protein kinase LynProteinunknownNot AvailableHumanP07948 details
Proto-oncogene tyrosine-protein kinase SrcProteinunknownNot AvailableHumanP12931 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 Entries
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 Solubility0.0203 mg/mLALOGPS
logP0.49ALOGPS
logP3.32ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)19.69ChemAxon
pKa (Strongest Basic)6.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.87 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity107.19 m3·mol-1ChemAxon
Polarizability32.15 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9638
Blood Brain Barrier+0.868
Caco-2 permeable+0.5186
P-glycoprotein substrateNon-substrate0.589
P-glycoprotein inhibitor INon-inhibitor0.8346
P-glycoprotein inhibitor IIInhibitor0.7112
Renal organic cation transporterNon-inhibitor0.8636
CYP450 2C9 substrateNon-substrate0.8369
CYP450 2D6 substrateNon-substrate0.8585
CYP450 3A4 substrateSubstrate0.6051
CYP450 1A2 substrateInhibitor0.8462
CYP450 2C9 inhibitorInhibitor0.7918
CYP450 2D6 inhibitorNon-inhibitor0.9052
CYP450 2C19 inhibitorInhibitor0.8184
CYP450 3A4 inhibitorNon-inhibitor0.7601
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8902
Ames testNon AMES toxic0.588
CarcinogenicityNon-carcinogens0.7303
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6591 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9751
hERG inhibition (predictor II)Inhibitor0.5916
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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassAzoles
Direct ParentPhenylpyrazoles
Alternative ParentsPyrazolo[3,4-d]pyrimidines / Chlorobenzenes / Aminopyrimidines and derivatives / Primary aromatic amines / Imidolactams / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organochlorides
SubstituentsPhenylpyrazole / Pyrazolo[3,4-d]pyrimidine / Pyrazolopyrimidine / Aminopyrimidine / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Monocyclic benzene moiety / Primary aromatic amine
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptorsmonochlorobenzenes, pyrazolopyrimidine (CHEBI:47626 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Sh2 domain binding
Specific Function:
Non-receptor tyrosine-protein kinase that plays an essential role in the selection and maturation of developing T-cells in the thymus and in the function of mature T-cells. Plays a key role in T-cell antigen receptor (TCR)-linked signal transduction pathways. Constitutively associated with the cytoplasmic portions of the CD4 and CD8 surface receptors. Association of the TCR with a peptide antig...
Gene Name:
LCK
Uniprot ID:
P06239
Uniprot Name:
Tyrosine-protein kinase Lck
Molecular Weight:
58000.15 Da
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:17139284 ]
  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:17016423 ]
  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:10592235 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Receptor signaling protein tyrosine kinase activity
Specific Function:
Non-receptor tyrosine-protein kinase that transmits signals from cell surface receptors and plays an important role in the regulation of innate and adaptive immune responses, hematopoiesis, responses to growth factors and cytokines, integrin signaling, but also responses to DNA damage and genotoxic agents. Functions primarily as negative regulator, but can also function as activator, depending ...
Gene Name:
LYN
Uniprot ID:
P07948
Uniprot Name:
Tyrosine-protein kinase Lyn
Molecular Weight:
58573.595 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 ]
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
Uniprot Name:
Proto-oncogene tyrosine-protein kinase Src
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 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:43