N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine

Identification

Name
N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine
Accession Number
DB08450
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: 352.3919
Monoisotopic: 352.143644542
Chemical Formula
C21H16N6
InChI Key
HNHRWNUXTCATSG-UHFFFAOYSA-N
InChI
InChI=1S/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)
IUPAC Name
N-(1H-indazol-5-yl)-2-(6-methylpyridin-2-yl)quinazolin-4-amine
SMILES
CC1=CC=CC(=N1)C1=NC(NC2=CC=C3NN=CC3=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
9998128
PubChem Substance
99444921
ChemSpider
8173709
BindingDB
50293520
ChEMBL
CHEMBL537968
HET
QIG
PDB Entries
3gxl

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 Solubility0.0069 mg/mLALOGPS
logP4.29ALOGPS
logP4.47ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)14.1ChemAxon
pKa (Strongest Basic)2.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.38 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity115.09 m3·mol-1ChemAxon
Polarizability38.35 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9437
Caco-2 permeable+0.61
P-glycoprotein substrateNon-substrate0.6534
P-glycoprotein inhibitor INon-inhibitor0.8088
P-glycoprotein inhibitor IINon-inhibitor0.6876
Renal organic cation transporterNon-inhibitor0.7999
CYP450 2C9 substrateNon-substrate0.8413
CYP450 2D6 substrateNon-substrate0.9013
CYP450 3A4 substrateNon-substrate0.6452
CYP450 1A2 substrateInhibitor0.9426
CYP450 2C9 inhibitorNon-inhibitor0.6465
CYP450 2D6 inhibitorNon-inhibitor0.9378
CYP450 2C19 inhibitorNon-inhibitor0.5292
CYP450 3A4 inhibitorInhibitor0.6155
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9113
Ames testAMES toxic0.7988
CarcinogenicityNon-carcinogens0.804
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3982 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9154
hERG inhibition (predictor II)Non-inhibitor0.8089
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 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 / Indazoles / Methylpyridines / Aminopyrimidines and derivatives / Imidolactams / Benzenoids / Pyrazoles / Heteroaromatic compounds / Secondary amines / Azacyclic compounds
show 2 more
Substituents
Pyridinylpyrimidine / Quinazolinamine / Diazanaphthalene / Quinazoline / Benzopyrazole / Indazole / Methylpyridine / Aminopyrimidine / Imidolactam / Benzenoid
show 12 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 15:31 / Updated on December 01, 2017 16:05