You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile
Accession NumberDB07168
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 360.4157
Monoisotopic: 360.18109268
Chemical FormulaC19H20N8
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyl cyanides
Direct ParentBenzyl cyanides
Alternative Parents
Substituents
  • Benzyl-cyanide
  • Secondary aliphatic/aromatic amine
  • Aminopyrimidine
  • Imidolactam
  • Pyrimidine
  • Heteroaromatic compound
  • Pyrazole
  • Cyclic alcohol
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Nitrile
  • Carbonitrile
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0565 mg/mLALOGPS
logP4.03ALOGPS
logP3.49ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.29ChemAxon
pKa (Strongest Basic)4.47ChemAxon
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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
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 plasticity and regulation of sarcoplasmic reticulum Ca(2+) transport in skeletal muscle. In neurons, plays an essential structural role in the reorganization of the actin cytoskeleton during plasticity...
Gene Name:
CAMK2B
Uniprot ID:
Q13554
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. [PubMed:10592235 ]
Comments
comments powered by Disqus
Drug created on September 15, 2010 15:19 / Updated on August 17, 2016 12:24