2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine

Identification

Name
2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine
Accession Number
DB07267
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: 313.3559
Monoisotopic: 313.132745505
Chemical Formula
C19H15N5
InChI Key
JONFDFIXMPXTRH-UHFFFAOYSA-N
InChI
InChI=1S/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)
IUPAC Name
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine
SMILES
CC1=CC=CC(=N1)C1=NC(NC2=CC=NC=C2)=C2C=CC=CC2=N1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTGF-beta receptor type-1Not 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
10267580
PubChem Substance
99443738
ChemSpider
8443059
BindingDB
50293516
ChEMBL
CHEMBL570533
HET
855
PDB Entries
3hmm

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 Solubility0.0129 mg/mLALOGPS
logP3.62ALOGPS
logP3.83ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)15.03ChemAxon
pKa (Strongest Basic)7.68ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.59 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity102.92 m3·mol-1ChemAxon
Polarizability34.25 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9377
Caco-2 permeable+0.6677
P-glycoprotein substrateNon-substrate0.6308
P-glycoprotein inhibitor INon-inhibitor0.868
P-glycoprotein inhibitor IINon-inhibitor0.8526
Renal organic cation transporterNon-inhibitor0.839
CYP450 2C9 substrateNon-substrate0.7926
CYP450 2D6 substrateNon-substrate0.8725
CYP450 3A4 substrateNon-substrate0.6995
CYP450 1A2 substrateInhibitor0.9664
CYP450 2C9 inhibitorNon-inhibitor0.968
CYP450 2D6 inhibitorNon-inhibitor0.9563
CYP450 2C19 inhibitorNon-inhibitor0.8469
CYP450 3A4 inhibitorInhibitor0.6765
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7265
Ames testAMES toxic0.9313
CarcinogenicityNon-carcinogens0.9079
BiodegradationNot ready biodegradable0.9958
Rat acute toxicity2.0268 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9629
hERG inhibition (predictor II)Non-inhibitor0.8122
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 pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Pyridinylpyrimidines
Alternative Parents
Quinazolinamines / Methylpyridines / Aminopyrimidines and derivatives / Aminopyridines and derivatives / Imidolactams / Benzenoids / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Organopnictogen compounds
show 1 more
Substituents
Pyridinylpyrimidine / Quinazolinamine / Diazanaphthalene / Quinazoline / Aminopyridine / Aminopyrimidine / Methylpyridine / Pyridine / Imidolactam / Benzenoid
show 9 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. TGF-beta receptor type-1
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Type ii transforming growth factor beta receptor binding
Specific Function
Transmembrane serine/threonine kinase forming with the TGF-beta type II serine/threonine kinase receptor, TGFBR2, the non-promiscuous receptor for the TGF-beta cytokines TGFB1, TGFB2 and TGFB3. Tra...
Gene Name
TGFBR1
Uniprot ID
P36897
Uniprot Name
TGF-beta receptor type-1
Molecular Weight
55959.18 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 15:19 / Updated on December 01, 2017 15:48