3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one

Identification

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Name
3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one
Accession Number
DB08602
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: 304.315
Monoisotopic: 304.048190052
Chemical Formula
C15H10F2N2OS
InChI Key
BFNBJSXMXXQLAW-UHFFFAOYSA-N
InChI
InChI=1S/C15H10F2N2OS/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3
IUPAC Name
3-(2,6-difluorophenyl)-2-(methylsulfanyl)-3,4-dihydroquinazolin-4-one
SMILES
CSC1=NC2=CC=CC=C2C(=O)N1C1=C(F)C=CC=C1F

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHigh affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7ANot 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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
25229546
PubChem Substance
99445073
ChemSpider
25058093
ChEMBL
CHEMBL1236215
HET
TC8
PDB Entries
3g3n

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 Solubility0.0079 mg/mLALOGPS
logP3.14ALOGPS
logP4.31ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.67 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity80.42 m3·mol-1ChemAxon
Polarizability28.43 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9609
Blood Brain Barrier+0.9463
Caco-2 permeable+0.6409
P-glycoprotein substrateNon-substrate0.8209
P-glycoprotein inhibitor IInhibitor0.7022
P-glycoprotein inhibitor IIInhibitor0.5309
Renal organic cation transporterNon-inhibitor0.7905
CYP450 2C9 substrateNon-substrate0.7106
CYP450 2D6 substrateNon-substrate0.8148
CYP450 3A4 substrateSubstrate0.5767
CYP450 1A2 substrateInhibitor0.5824
CYP450 2C9 inhibitorInhibitor0.5923
CYP450 2D6 inhibitorNon-inhibitor0.8795
CYP450 2C19 inhibitorInhibitor0.5798
CYP450 3A4 inhibitorNon-inhibitor0.7594
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7455
Ames testNon AMES toxic0.6127
CarcinogenicityNon-carcinogens0.9053
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.1663 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9852
hERG inhibition (predictor II)Inhibitor0.5278
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 quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Quinazolines
Alternative Parents
Pyrimidones / Fluorobenzenes / Alkylarylthioethers / Aryl fluorides / Heteroaromatic compounds / Lactams / Sulfenyl compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds
show 4 more
Substituents
Quinazoline / Aryl thioether / Fluorobenzene / Halobenzene / Alkylarylthioether / Pyrimidone / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / Pyrimidine
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes. May have a role in muscle signal transduction.
Gene Name
PDE7A
Uniprot ID
Q13946
Uniprot Name
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A
Molecular Weight
55504.475 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 15:33 / Updated on September 02, 2019 18:55