NAV

[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
3D
Similar Structures
Weight
Average: 360.4157
Monoisotopic: 360.18109268
Chemical Formula
C19H20N8
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCalcium/calmodulin-dependent protein kinase type II subunit betaNot 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 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
PubChem Compound
23624249
PubChem Substance
99443639
ChemSpider
22376329
ZINC
ZINC000024963535
PDBe Ligand
5CP
PDB Entries
3bhh

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 Solubility0.0565 mg/mLALOGPS
logP4.03ALOGPS
logP3.49Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.97Chemaxon
pKa (Strongest Basic)3.34Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area114.34 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity107.09 m3·mol-1Chemaxon
Polarizability40.15 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9893
Blood Brain Barrier+0.848
Caco-2 permeable-0.5103
P-glycoprotein substrateNon-substrate0.5663
P-glycoprotein inhibitor INon-inhibitor0.8472
P-glycoprotein inhibitor IINon-inhibitor0.914
Renal organic cation transporterNon-inhibitor0.6378
CYP450 2C9 substrateNon-substrate0.8152
CYP450 2D6 substrateNon-substrate0.8184
CYP450 3A4 substrateNon-substrate0.6001
CYP450 1A2 substrateInhibitor0.7238
CYP450 2C9 inhibitorNon-inhibitor0.676
CYP450 2D6 inhibitorNon-inhibitor0.7581
CYP450 2C19 inhibitorNon-inhibitor0.6069
CYP450 3A4 inhibitorInhibitor0.6847
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7211
Ames testNon AMES toxic0.6561
CarcinogenicityNon-carcinogens0.8986
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5388 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7099
hERG inhibition (predictor II)Non-inhibitor0.802
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/MSsplash10-03di-0009000000-1be5585840b08c75586f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-ceead19dd1e5065b8700
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0019000000-92f3d7773372e877929f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-0249000000-ad8d9d506fe1f5c25977
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00mo-0169000000-bb56f3f440ff26c6e688
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1922000000-2406feb8dc416e8a6ef5
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]-183.75401
predicted
DeepCCS 1.0 (2019)
[M+H]+186.11296
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.31226
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Calcium/calmodulin-dependent protein kinase type II subunit beta
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
  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 21:19 / Updated at June 12, 2020 16:52