Identification

Generic Name
4-[3-Methylsulfanylanilino]-6,7-Dimethoxyquinazoline
DrugBank Accession Number
DB02984
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 327.401
Monoisotopic: 327.104147493
Chemical Formula
C17H17N3O2S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not 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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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 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
Thiophenol ethers / Anisoles / Aniline and substituted anilines / Aminopyrimidines and derivatives / Alkylarylthioethers / Alkyl aryl ethers / Imidolactams / Heteroaromatic compounds / Sulfenyl compounds / Secondary amines
show 3 more
Substituents
Alkyl aryl ether / Alkylarylthioether / Amine / Aminopyrimidine / Aniline or substituted anilines / Anisole / Aromatic heteropolycyclic compound / Aryl thioether / Azacycle / Benzenoid
show 17 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
FUSDVOSGGMBSMK-UHFFFAOYSA-N
InChI
InChI=1S/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20)
IUPAC Name
6,7-dimethoxy-N-[3-(methylsulfanyl)phenyl]quinazolin-4-amine
SMILES
COC1=CC2=NC=NC(NC3=CC(SC)=CC=C3)=C2C=C1OC

References

General References
Not Available
PubChem Compound
1714
PubChem Substance
46507797
ChemSpider
1651
BindingDB
50083955
ChEMBL
CHEMBL29641
ZINC
ZINC000002046959
PDBe Ligand
MSQ
PDB Entries
1di9

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 Solubility0.00455 mg/mLALOGPS
logP3.92ALOGPS
logP3.77Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)16.13Chemaxon
pKa (Strongest Basic)4.66Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area56.27 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity93.29 m3·mol-1Chemaxon
Polarizability35.19 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9894
Blood Brain Barrier+0.9551
Caco-2 permeable+0.637
P-glycoprotein substrateNon-substrate0.7445
P-glycoprotein inhibitor IInhibitor0.743
P-glycoprotein inhibitor IIInhibitor0.515
Renal organic cation transporterNon-inhibitor0.8296
CYP450 2C9 substrateNon-substrate0.7294
CYP450 2D6 substrateNon-substrate0.7407
CYP450 3A4 substrateSubstrate0.5154
CYP450 1A2 substrateInhibitor0.8187
CYP450 2C9 inhibitorInhibitor0.5711
CYP450 2D6 inhibitorNon-inhibitor0.6394
CYP450 2C19 inhibitorInhibitor0.7842
CYP450 3A4 inhibitorInhibitor0.6287
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8669
Ames testAMES toxic0.7147
CarcinogenicityNon-carcinogens0.938
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4990 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9744
hERG inhibition (predictor II)Non-inhibitor0.6162
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

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
Gene Name
MAPK14
Uniprot ID
Q16539
Uniprot Name
Mitogen-activated protein kinase 14
Molecular Weight
41292.885 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52