NAV

1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Identification

Generic Name
1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
DrugBank Accession Number
DB08053
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 325.3651
Monoisotopic: 325.153874877
Chemical Formula
C17H19N5O2
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
UProto-oncogene tyrosine-protein kinase SrcNot 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
Dimethoxybenzenes / Pyrazolo[3,4-d]pyrimidines / Phenoxy compounds / Anisoles / Aminopyrimidines and derivatives / Alkyl aryl ethers / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary amines
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Substituents
Alkyl aryl ether / Amine / Aminopyrimidine / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dimethoxybenzene / Ether / Heteroaromatic compound
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
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

References

General References
Not Available
PubChem Compound
24905153
PubChem Substance
99444524
ChemSpider
24605308
BindingDB
36408
ChEMBL
CHEMBL1233881
ZINC
ZINC000008581973
PDBe Ligand
KS4
PDB Entries
3en5

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 Solubility0.161 mg/mLALOGPS
logP2.73ALOGPS
logP2.26Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)19.66Chemaxon
pKa (Strongest Basic)3.73Chemaxon
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 RuleNoChemaxon
MDDR-like RuleNoChemaxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-9d59ff731af10ff96921
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0019000000-3aa92c8ac90cffceeb74
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0019000000-78defa0a8551aea2d41f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0229-0094000000-0b6dfaf6e7db8f570f1e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0190000000-3a114dba193365693f44
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0inj-0290000000-a36135c9859ac2340b8e
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]-176.38655
predicted
DeepCCS 1.0 (2019)
[M+H]+178.74455
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.53699
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 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]

Drug created at September 15, 2010 21:28 / Updated at June 12, 2020 16:52