[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile
Identification
- Generic Name
- [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile
- DrugBank Accession Number
- DB07168
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile (DB07168)
- Weight
- Average: 360.4157
Monoisotopic: 360.18109268 - Chemical Formula
- C19H20N8
- 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
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Not Available
- Mechanism of action
Target Actions Organism UCalcium/calmodulin-dependent protein kinase type II subunit beta 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 benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzyl cyanides
- Direct Parent
- Benzyl cyanides
- Alternative Parents
- Aniline and substituted anilines / Secondary alkylarylamines / Aminopyrimidines and derivatives / Imidolactams / Pyrazoles / Heteroaromatic compounds / Nitriles / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzyl-cyanide / Carbonitrile / Heteroaromatic compound / Hydrocarbon derivative
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MFMSRHREFZCFSN-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27)
- IUPAC Name
- 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile
- SMILES
- CNC1=NC(NC2=CC=C(CC#N)C=C2)=NC(NC2=NNC(=C2)C2CC2)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23624249
- PubChem Substance
- 99443639
- ChemSpider
- 22376329
- ZINC
- ZINC000024963535
- PDBe Ligand
- 5CP
- PDB Entries
- 3bhh
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 0.0565 mg/mL ALOGPS logP 4.03 ALOGPS logP 3.49 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 12.97 Chemaxon pKa (Strongest Basic) 3.34 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 114.34 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 107.09 m3·mol-1 Chemaxon Polarizability 40.15 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9893 Blood Brain Barrier + 0.848 Caco-2 permeable - 0.5103 P-glycoprotein substrate Non-substrate 0.5663 P-glycoprotein inhibitor I Non-inhibitor 0.8472 P-glycoprotein inhibitor II Non-inhibitor 0.914 Renal organic cation transporter Non-inhibitor 0.6378 CYP450 2C9 substrate Non-substrate 0.8152 CYP450 2D6 substrate Non-substrate 0.8184 CYP450 3A4 substrate Non-substrate 0.6001 CYP450 1A2 substrate Inhibitor 0.7238 CYP450 2C9 inhibitor Non-inhibitor 0.676 CYP450 2D6 inhibitor Non-inhibitor 0.7581 CYP450 2C19 inhibitor Non-inhibitor 0.6069 CYP450 3A4 inhibitor Inhibitor 0.6847 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7211 Ames test Non AMES toxic 0.6561 Carcinogenicity Non-carcinogens 0.8986 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5388 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7099 hERG inhibition (predictor II) Non-inhibitor 0.802
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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 dendritic spine and synapse formation, neuronal p...
- Gene Name
- CAMK2B
- Uniprot ID
- Q13554
- Uniprot Name
- Calcium/calmodulin-dependent protein kinase type II subunit beta
- Molecular Weight
- 72677.055 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 21:19 / Updated at June 12, 2020 16:52