1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
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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
- Weight
- Average: 325.3651
Monoisotopic: 325.153874877 - Chemical Formula
- C17H19N5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProto-oncogene tyrosine-protein kinase Src Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 show 2 more
- 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
- External Links
- PubChem Compound
- 24905153
- PubChem Substance
- 99444524
- ChemSpider
- 24605308
- BindingDB
- 36408
- ChEMBL
- CHEMBL1233881
- ZINC
- ZINC000008581973
- PDBe Ligand
- KS4
- PDB Entries
- 3en5
Clinical Trials
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
Property Value Source Water Solubility 0.161 mg/mL ALOGPS logP 2.73 ALOGPS logP 2.26 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 19.66 Chemaxon pKa (Strongest Basic) 3.73 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 88.08 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 102.42 m3·mol-1 Chemaxon Polarizability 35.03 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9694 Caco-2 permeable + 0.5895 P-glycoprotein substrate Non-substrate 0.5614 P-glycoprotein inhibitor I Non-inhibitor 0.7151 P-glycoprotein inhibitor II Non-inhibitor 0.5141 Renal organic cation transporter Non-inhibitor 0.6033 CYP450 2C9 substrate Non-substrate 0.8509 CYP450 2D6 substrate Non-substrate 0.7755 CYP450 3A4 substrate Substrate 0.6685 CYP450 1A2 substrate Inhibitor 0.7318 CYP450 2C9 inhibitor Inhibitor 0.734 CYP450 2D6 inhibitor Non-inhibitor 0.8075 CYP450 2C19 inhibitor Inhibitor 0.7812 CYP450 3A4 inhibitor Inhibitor 0.6903 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8913 Ames test AMES toxic 0.6185 Carcinogenicity Non-carcinogens 0.9374 Biodegradation Not ready biodegradable 0.9788 Rat acute toxicity 2.4905 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8806 hERG inhibition (predictor II) Non-inhibitor 0.6669
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-9d59ff731af10ff96921 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0019000000-3aa92c8ac90cffceeb74 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0019000000-78defa0a8551aea2d41f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0229-0094000000-0b6dfaf6e7db8f570f1e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0190000000-3a114dba193365693f44 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0inj-0290000000-a36135c9859ac2340b8e Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.38655 predictedDeepCCS 1.0 (2019) [M+H]+ 178.74455 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.53699 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- 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