NAV

2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE

Identification

Generic Name
2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE
DrugBank Accession Number
DB06831
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 450.901
Monoisotopic: 450.066572151
Chemical Formula
C21H15ClN6O2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoformNot AvailableHumans
UPhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoformNot 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 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
6-thiopurines / Methoxyanilines / Phenoxy compounds / Anisoles / Methoxybenzenes / Pyrimidones / Alkyl aryl ethers / Alkylarylthioethers / Aryl chlorides / Vinylogous halides
show 10 more
Substituents
6-thiopurine / Alkyl aryl ether / Alkylarylthioether / Anisole / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Aryl thioether / Azacycle / Azole
show 28 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
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

References

General References
Not Available
PubChem Compound
6852165
PubChem Substance
99443302
ChemSpider
5254620
BindingDB
50323727
ChEMBL
CHEMBL1213083
ZINC
ZINC000016052698
PDBe Ligand
039
PDB Entries
2chw / 2wxf

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 Solubility0.00641 mg/mLALOGPS
logP2.74ALOGPS
logP3.42Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.91Chemaxon
pKa (Strongest Basic)2.76Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area96.36 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity121.58 m3·mol-1Chemaxon
Polarizability44.57 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-8df4f87590d8c7aee6ec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-3000900000-8de02b80fbfae425fdfa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-66cc5cb8a85310de24cd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001j-9501400000-4d03fc5ec92bc8df6488
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0v00-2944400000-49caf6a0b98fd813308a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001j-9140000000-d242a5b7a449be7a1b1d
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]-185.82967
predicted
DeepCCS 1.0 (2019)
[M+H]+188.18767
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.01546
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Kind
Protein
Organism
Humans
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 recr...
Gene Name
PIK3CG
Uniprot ID
P48736
Uniprot Name
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
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. [Article]
Details2. Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Kind
Protein
Organism
Humans
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 rec...
Gene Name
PIK3CD
Uniprot ID
O00329
Uniprot Name
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
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. [Article]

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