NAV

1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine

Identification

Generic Name
1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine
DrugBank Accession Number
DB03023
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 302.782
Monoisotopic: 302.117248276
Chemical Formula
C15H17ClN5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTyrosine-protein kinase LynNot AvailableHumans
UProto-oncogene tyrosine-protein kinase SrcNot AvailableHumans
UTyrosine-protein kinase LckNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
Pyrazolo[3,4-d]pyrimidines / Chlorobenzenes / Aminopyrimidines and derivatives / Imidolactams / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organochlorides
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Substituents
Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Chlorobenzene / Halobenzene / Heteroaromatic compound
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
monochlorobenzenes, pyrazolopyrimidine (CHEBI:47626)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PBBRWFOVCUAONR-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

References

General References
Not Available
PubChem Compound
448171
PubChem Substance
46506310
ChemSpider
21542405
PDBe Ligand
PP2
PDB Entries
1qpe / 2zv9 / 3sxs / 4few

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0203 mg/mLALOGPS
logP0.49ALOGPS
logP3.32Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)19.66Chemaxon
pKa (Strongest Basic)3.71Chemaxon
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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0aor-4090000000-4dc2c314ff3692e3c563
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-166.00005
predicted
DeepCCS 1.0 (2019)
[M+H]+168.3585
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.97452
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Tyrosine-protein kinase Lyn
Kind
Protein
Organism
Humans
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, respons...
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. [Article]
Details2. Proto-oncogene tyrosine-protein kinase Src
Kind
Protein
Organism
Humans
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 recept...
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. [Article]
Details3. Tyrosine-protein kinase Lck
Kind
Protein
Organism
Humans
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-ce...
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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52