N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE

Identification

Name
N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE
Accession Number
DB08454
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 301.3452
Monoisotopic: 301.132745505
Chemical Formula
C18H15N5
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCalcium/calmodulin-dependent protein kinase type 1DNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
6419766
PubChem Substance
99444925
ChemSpider
4925398
BindingDB
50162083
ChEBI
78544
ChEMBL
CHEMBL359482
HET
QPP
PDB Entries
2jc6

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0157 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Quinazolinamines
Alternative Parents
Aminopyrimidines and derivatives / Imidolactams / Benzene and substituted derivatives / Pyrazoles / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Quinazolinamine / Aminopyrimidine / Monocyclic benzene moiety / Pyrimidine / Benzenoid / Imidolactam / Pyrazole / Azole / Heteroaromatic compound / Secondary amine
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
pyrazoles, secondary amino compound, aromatic amine, quinazolines (CHEBI:78544)

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 cal...
Gene Name
CAMK1D
Uniprot ID
Q8IU85
Uniprot Name
Calcium/calmodulin-dependent protein kinase type 1D
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]

Drug created on September 15, 2010 15:32 / Updated on December 01, 2017 16:05