4-[3-Methylsulfanylanilino]-6,7-Dimethoxyquinazoline

Identification

Name
4-[3-Methylsulfanylanilino]-6,7-Dimethoxyquinazoline
Accession Number
DB02984  (EXPT02240)
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: 327.401
Monoisotopic: 327.104147493
Chemical Formula
C17H17N3O2S
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not 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
1714
PubChem Substance
46507797
ChemSpider
1651
BindingDB
50083955
ChEMBL
CHEMBL29641
HET
MSQ
PDB Entries
1di9

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 Solubility0.00455 mg/mLALOGPS
logP3.92ALOGPS
logP3.77ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)16.13ChemAxon
pKa (Strongest Basic)4.62ChemAxon
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

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
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
Quinazolinamine / Aryl thioether / Anisole / Aniline or substituted anilines / Thiophenol ether / Alkyl aryl ether / Aminopyrimidine / Alkylarylthioether / Monocyclic benzene moiety / Pyrimidine
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:06