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

Identification

Generic Name
2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine
DrugBank Accession Number
DB07267
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 313.3559
Monoisotopic: 313.132745505
Chemical Formula
C19H15N5
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTGF-beta receptor type-1Not AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Amine / Aminopyridine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Diazanaphthalene / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam
show 9 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
10267580
PubChem Substance
99443738
ChemSpider
8443059
BindingDB
50293516
ChEBI
143120
ChEMBL
CHEMBL570533
ZINC
ZINC000038440844
PDBe Ligand
855
PDB Entries
3hmm

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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)6.18Chemaxon
Physiological Charge0Chemaxon
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-MSsplash10-0005-2962000000-932b25f29fda540461ad
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-5bdf551541658f746958
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-95c6a41282562ca7de9b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-d7d415b1e108c169fe9e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0039000000-b2e5f507b2fd9d0e4567
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0mbj-0290000000-bbeda9edff8c693e214a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-0090000000-b2aa3375d265dbeac32c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-168.83415
predicted
DeepCCS 1.0 (2019)
[M+H]+171.19217
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.52513
predicted
DeepCCS 1.0 (2019)

Targets

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Details
1. TGF-beta receptor type-1
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52