3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE

Identification

Name
3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE
Accession Number
DB07802
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: 333.961
Monoisotopic: 331.868369352
Chemical Formula
C10H6Br2O3
InChI Key
MSOLROYRAHCJNK-UHFFFAOYSA-N
InChI
InChI=1S/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3
IUPAC Name
3,8-dibromo-7-hydroxy-4-methyl-2H-chromen-2-one
SMILES
CC1=C(Br)C(=O)OC2=C(Br)C(O)=CC=C12

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCasein kinase II subunit alphaNot 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
5795340
PubChem Substance
99444273
ChemSpider
4704502
ChEBI
109100
ChEMBL
CHEMBL273101
HET
G12
PDB Entries
2qc6

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 Solubility0.0847 mg/mLALOGPS
logP3.64ALOGPS
logP3.37ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)6.34ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity63.04 m3·mol-1ChemAxon
Polarizability24.13 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9922
Blood Brain Barrier+0.8794
Caco-2 permeable+0.8567
P-glycoprotein substrateNon-substrate0.5415
P-glycoprotein inhibitor INon-inhibitor0.8719
P-glycoprotein inhibitor IINon-inhibitor0.9303
Renal organic cation transporterNon-inhibitor0.8837
CYP450 2C9 substrateNon-substrate0.7505
CYP450 2D6 substrateNon-substrate0.9009
CYP450 3A4 substrateNon-substrate0.691
CYP450 1A2 substrateInhibitor0.6278
CYP450 2C9 inhibitorInhibitor0.7328
CYP450 2D6 inhibitorNon-inhibitor0.9273
CYP450 2C19 inhibitorNon-inhibitor0.8422
CYP450 3A4 inhibitorNon-inhibitor0.7941
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7559
Ames testNon AMES toxic0.893
CarcinogenicityNon-carcinogens0.9186
BiodegradationNot ready biodegradable0.9718
Rat acute toxicity3.9611 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9367
hERG inhibition (predictor II)Non-inhibitor0.9558
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 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Coumarins and derivatives
Sub Class
Hydroxycoumarins
Direct Parent
7-hydroxycoumarins
Alternative Parents
1-benzopyrans / O-bromophenols / Pyranones and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Aryl bromides / Heteroaromatic compounds / Lactones / Oxacyclic compounds / Organooxygen compounds / Organobromides
show 2 more
Substituents
7-hydroxycoumarin / Benzopyran / 1-benzopyran / 2-bromophenol / 1-hydroxy-2-unsubstituted benzenoid / Pyranone / Aryl bromide / Aryl halide / Benzenoid / Pyran
show 11 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
Catalytic subunit of a constitutively active serine/threonine-protein kinase complex that phosphorylates a large number of substrates containing acidic residues C-terminal to the phosphorylated ser...
Gene Name
CSNK2A1
Uniprot ID
P68400
Uniprot Name
Casein kinase II subunit alpha
Molecular Weight
45143.25 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 15:26 / Updated on December 01, 2017 15:56