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Identification
Name2-(4-Morpholinyl)-8-Phenyl-4h-1-Benzopyran-4-One
Accession NumberDB02656  (EXPT02073)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number154447-36-6
WeightAverage: 307.3432
Monoisotopic: 307.120843415
Chemical FormulaC19H17NO3
InChI KeyCZQHHVNHHHRRDU-UHFFFAOYSA-N
InChI
InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
IUPAC Name
2-(morpholin-4-yl)-8-phenyl-4H-chromen-4-one
SMILES
O=C1C=C(OC2=C1C=CC=C2C1=CC=CC=C1)N1CCOCC1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassBenzopyrans
SubclassChromones
Direct parentChromones
Alternative parentsPyranones and Derivatives; Benzene and Substituted Derivatives; Morpholines; Tertiary Amines; Ethers; Polyamines
Substituentspyranone; morpholine; pyran; oxazinane; benzene; tertiary amine; ether; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the chromones. These are compounds containing a benzopyran-4-one moiety.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.9943
Caco-2 permeable + 0.597
P-glycoprotein substrate Non-substrate 0.5198
P-glycoprotein inhibitor I Non-inhibitor 0.5554
P-glycoprotein inhibitor II Non-inhibitor 0.788
Renal organic cation transporter Non-inhibitor 0.5863
CYP450 2C9 substrate Non-substrate 0.852
CYP450 2D6 substrate Non-substrate 0.6473
CYP450 3A4 substrate Substrate 0.6371
CYP450 1A2 substrate Inhibitor 0.9107
CYP450 2C9 substrate Non-inhibitor 0.907
CYP450 2D6 substrate Inhibitor 0.6066
CYP450 2C19 substrate Inhibitor 0.8994
CYP450 3A4 substrate Non-inhibitor 0.5061
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.527
Ames test AMES toxic 0.5727
Carcinogenicity Non-carcinogens 0.912
Biodegradation Not ready biodegradable 0.9166
Rat acute toxicity 2.3346 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7356
hERG inhibition (predictor II) Non-inhibitor 0.6569
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.27e-01 g/lALOGPS
logP3.46ALOGPS
logP3.41ChemAxon
logS-3.4ALOGPS
pKa (strongest acidic)15.95ChemAxon
pKa (strongest basic)3.47ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count0ChemAxon
polar surface area38.77ChemAxon
rotatable bond count2ChemAxon
refractivity98.5ChemAxon
polarizability32.75ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC15195
PubChem Compound3973
PubChem Substance46504762
ChemSpider3835
BindingDB12915
HETLY2
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Serine/threonine-protein kinase pim-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Serine/threonine-protein kinase pim-1 P11309 Details

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
  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
  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

2. Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 Details

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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18