Identification
- Generic Name
- 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
- DrugBank Accession Number
- DB08699
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine (DB08699)
- Weight
- Average: 295.3821
Monoisotopic: 295.179695697 - Chemical Formula
- C17H21N5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCalcium/calmodulin-dependent protein kinase type II subunit gamma 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.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 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.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrazolopyrimidines
- Sub Class
- Pyrazolo[3,4-d]pyrimidines
- Direct Parent
- Pyrazolo[3,4-d]pyrimidines
- Alternative Parents
- Toluenes / Aminopyrimidines and derivatives / Imidolactams / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Monocyclic benzene moiety
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- LP62329LQ7
- CAS number
- Not Available
- InChI Key
- FYCOTGCSHZKHPR-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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24865390
- PubChem Substance
- 99445170
- ChemSpider
- 23976079
- ChEMBL
- CHEMBL1236661
- ZINC
- ZINC000022048123
- PDBe Ligand
- VGG
- PDB Entries
- 2wei / 4lgg
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 0.0509 mg/mL ALOGPS logP 3.38 ALOGPS logP 3.16 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 19.95 Chemaxon pKa (Strongest Basic) 3.56 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 69.62 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 101.08 m3·mol-1 Chemaxon Polarizability 32.93 Å3 Chemaxon Number of Rings 3 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 + 0.9949 Blood Brain Barrier + 0.9713 Caco-2 permeable + 0.5 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.692 P-glycoprotein inhibitor II Inhibitor 0.642 Renal organic cation transporter Non-inhibitor 0.6419 CYP450 2C9 substrate Non-substrate 0.8112 CYP450 2D6 substrate Non-substrate 0.8527 CYP450 3A4 substrate Substrate 0.6213 CYP450 1A2 substrate Inhibitor 0.7736 CYP450 2C9 inhibitor Non-inhibitor 0.7065 CYP450 2D6 inhibitor Non-inhibitor 0.8886 CYP450 2C19 inhibitor Non-inhibitor 0.6618 CYP450 3A4 inhibitor Non-inhibitor 0.6397 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6859 Ames test AMES toxic 0.6651 Carcinogenicity Non-carcinogens 0.8473 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5015 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9568 hERG inhibition (predictor II) Non-inhibitor 0.67
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- 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 skelet...
- Gene Name
- CAMK2G
- Uniprot ID
- Q13555
- Uniprot Name
- Calcium/calmodulin-dependent protein kinase type II subunit gamma
- Molecular Weight
- 62608.655 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 21:34 / Updated at June 12, 2020 16:52