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Identification
Name2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE
Accession NumberDB06831
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 450.901
Monoisotopic: 450.066572151
Chemical FormulaC21H15ClN6O2S
InChI KeyInChIKey=UMMYTDJYDSTEMB-UHFFFAOYSA-N
InChI
InChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
IUPAC Name
5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one
SMILES
COC1=CC=CC=C1N1C(=O)C2=C(Cl)C=CC=C2N=C1CSC1=C2N=CNC2=NC=N1
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthyridines
Sub ClassQuinazolines
Direct ParentQuinazolines
Alternative Parents
Substituents
  • 6-thiopurine
  • Quinazoline
  • Methoxyaniline
  • Purine
  • Imidazopyrimidine
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkylarylthioether
  • Pyrimidone
  • Chlorobenzene
  • Alkyl aryl ether
  • Benzenoid
  • Pyrimidine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Vinylogous halide
  • Imidazole
  • Azole
  • Lactam
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Ether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.996
Blood Brain Barrier+0.9356
Caco-2 permeable+0.5604
P-glycoprotein substrateNon-substrate0.7012
P-glycoprotein inhibitor INon-inhibitor0.5743
P-glycoprotein inhibitor IIInhibitor0.9465
Renal organic cation transporterNon-inhibitor0.5794
CYP450 2C9 substrateNon-substrate0.6819
CYP450 2D6 substrateNon-substrate0.7804
CYP450 3A4 substrateSubstrate0.702
CYP450 1A2 substrateInhibitor0.9193
CYP450 2C9 inhibitorInhibitor0.7305
CYP450 2D6 inhibitorNon-inhibitor0.797
CYP450 2C19 inhibitorInhibitor0.7262
CYP450 3A4 inhibitorInhibitor0.8054
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.814
Ames testNon AMES toxic0.5373
CarcinogenicityNon-carcinogens0.8605
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2335 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9693
hERG inhibition (predictor II)Inhibitor0.5736
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00641 mg/mLALOGPS
logP2.74ALOGPS
logP3.42ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.91ChemAxon
pKa (Strongest Basic)3.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area96.36 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity121.58 m3·mol-1ChemAxon
Polarizability44.03 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein serine/threonine kinase activity
Specific Function:
Phosphoinositide-3-kinase (PI3K) that phosphorylates PtdIns(4,5)P2 (Phosphatidylinositol 4,5-bisphosphate) to generate phosphatidylinositol 3,4,5-trisphosphate (PIP3). PIP3 plays a key role by recruiting PH domain-containing proteins to the membrane, including AKT1 and PDPK1, activating signaling cascades involved in cell growth, survival, proliferation, motility and morphology. Links G-protein...
Gene Name:
PIK3CG
Uniprot ID:
P48736
Molecular Weight:
126452.625 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Phosphatidylinositol-4,5-bisphosphate 3-kinase activity
Specific Function:
Phosphoinositide-3-kinase (PI3K) that phosphorylates PftdIns(4,5)P2 (Phosphatidylinositol 4,5-bisphosphate) to generate phosphatidylinositol 3,4,5-trisphosphate (PIP3). PIP3 plays a key role by recruiting PH domain-containing proteins to the membrane, including AKT1 and PDPK1, activating signaling cascades involved in cell growth, survival, proliferation, motility and morphology. Mediates immun...
Gene Name:
PIK3CD
Uniprot ID:
O00329
Molecular Weight:
119478.065 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 ]
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Drug created on September 15, 2010 15:16 / Updated on August 17, 2016 12:24