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Identification
NameN-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE
Accession NumberDB08454
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: 301.3452
Monoisotopic: 301.132745505
Chemical FormulaC18H15N5
InChI KeyInChIKey=JYCUVOXSZBECAY-UHFFFAOYSA-N
InChI
InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)
IUPAC Name
N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
SMILES
CC1=CC(NC2=C3C=CC=CC3=NC(=N2)C2=CC=CC=C2)=NN1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthyridines
Sub ClassQuinazolines
Direct ParentQuinazolinamines
Alternative Parents
Substituents
  • Quinazolinamine
  • Aminopyrimidine
  • Imidolactam
  • Benzenoid
  • Pyrimidine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Azacycle
  • Secondary amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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+0.9943
Blood Brain Barrier+0.9232
Caco-2 permeable+0.5375
P-glycoprotein substrateNon-substrate0.5982
P-glycoprotein inhibitor INon-inhibitor0.8289
P-glycoprotein inhibitor IINon-inhibitor0.8642
Renal organic cation transporterNon-inhibitor0.8515
CYP450 2C9 substrateNon-substrate0.8313
CYP450 2D6 substrateNon-substrate0.8888
CYP450 3A4 substrateNon-substrate0.6403
CYP450 1A2 substrateInhibitor0.8924
CYP450 2C9 inhibitorNon-inhibitor0.7747
CYP450 2D6 inhibitorNon-inhibitor0.9347
CYP450 2C19 inhibitorNon-inhibitor0.5587
CYP450 3A4 inhibitorInhibitor0.5281
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8642
Ames testNon AMES toxic0.569
CarcinogenicityNon-carcinogens0.8118
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3870 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9128
hERG inhibition (predictor II)Non-inhibitor0.7333
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 Solubility0.0157 mg/mLALOGPS
logP3.9ALOGPS
logP4.8ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)11.96ChemAxon
pKa (Strongest Basic)4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.49 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity102.16 m3·mol-1ChemAxon
Polarizability33.54 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:
Calmodulin-dependent protein kinase activity
Specific Function:
Calcium/calmodulin-dependent protein kinase that operates in the calcium-triggered CaMKK-CaMK1 signaling cascade and, upon calcium influx, activates CREB-dependent gene transcription, regulates calcium-mediated granulocyte function and respiratory burst and promotes basal dendritic growth of hippocampal neurons. In neutrophil cells, required for cytokine-induced proliferative responses and acti...
Gene Name:
CAMK1D
Uniprot ID:
Q8IU85
Molecular Weight:
42913.36 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 ]
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Drug created on September 15, 2010 15:32 / Updated on September 16, 2013 18:09