N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE

Identification

Name
N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE
Accession Number
DB08462
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: 290.3193
Monoisotopic: 290.11676109
Chemical Formula
C17H14N4O
InChI Key
JGWHILNNHLDARR-UHFFFAOYSA-N
InChI
InChI=1S/C17H14N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2-11H,1H2,(H,20,22)(H,18,19,21)
IUPAC Name
N-[4-(phenylamino)quinazolin-6-yl]prop-2-enamide
SMILES
C=CC(=O)NC1=CC=C2N=CN=C(NC3=CC=CC=C3)C2=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProto-oncogene tyrosine-protein kinase SrcNot 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
10401956
PubChem Substance
99444933
ChemSpider
8577394
BindingDB
50324687
ChEMBL
CHEMBL1221699
HET
RBS
PDB Entries
2hwo

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 Solubility0.0199 mg/mLALOGPS
logP2.74ALOGPS
logP3.45ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)14.44ChemAxon
pKa (Strongest Basic)3.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.91 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity87.11 m3·mol-1ChemAxon
Polarizability31.02 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9836
Blood Brain Barrier+0.9867
Caco-2 permeable+0.6132
P-glycoprotein substrateNon-substrate0.7027
P-glycoprotein inhibitor INon-inhibitor0.6398
P-glycoprotein inhibitor IINon-inhibitor0.7136
Renal organic cation transporterNon-inhibitor0.8632
CYP450 2C9 substrateNon-substrate0.8338
CYP450 2D6 substrateNon-substrate0.8282
CYP450 3A4 substrateNon-substrate0.6272
CYP450 1A2 substrateInhibitor0.6412
CYP450 2C9 inhibitorNon-inhibitor0.6898
CYP450 2D6 inhibitorNon-inhibitor0.9015
CYP450 2C19 inhibitorNon-inhibitor0.5144
CYP450 3A4 inhibitorInhibitor0.5234
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8059
Ames testNon AMES toxic0.6072
CarcinogenicityNon-carcinogens0.9009
BiodegradationNot ready biodegradable0.9917
Rat acute toxicity2.5513 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9874
hERG inhibition (predictor II)Non-inhibitor0.881
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
N-arylamides / Aniline and substituted anilines / Aminopyrimidines and derivatives / Imidolactams / Heteroaromatic compounds / Acrylic acids and derivatives / Secondary carboxylic acid amides / Amino acids and derivatives / Secondary amines / Azacyclic compounds
show 4 more
Substituents
Quinazolinamine / N-arylamide / Aniline or substituted anilines / Aminopyrimidine / Monocyclic benzene moiety / Pyrimidine / Benzenoid / Imidolactam / Acrylic acid or derivatives / Heteroaromatic compound
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Sh3/sh2 adaptor activity
Specific Function
Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion recept...
Gene Name
SRC
Uniprot ID
P12931
Uniprot Name
Proto-oncogene tyrosine-protein kinase Src
Molecular Weight
59834.295 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