Identification
Name3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE
Accession NumberDB07802
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 333.961
Monoisotopic: 331.868369352
Chemical FormulaC10H6Br2O3
InChI KeyMSOLROYRAHCJNK-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Casein kinase II subunit alphaProteinunknownNot AvailableHumanP68400 details
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
KingdomChemical entities
Super ClassOrganic compounds
ClassPhenylpropanoids and polyketides
Sub ClassCoumarins and derivatives
Direct Parent7-hydroxycoumarins
Alternative Parents1-benzopyrans / O-bromophenols / Pyranones and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Aryl bromides / Heteroaromatic compounds / Lactones / Oxacyclic compounds / Organooxygen compounds / Organobromides
Substituents7-hydroxycoumarin / Benzopyran / 1-benzopyran / 2-bromophenol / 1-hydroxy-2-unsubstituted benzenoid / Pyranone / Aryl bromide / Aryl halide / Benzenoid / Pyran
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot 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 serine or threonine. Regulates numerous cellular processes, such as cell cycle progression, apoptosis and transcription, as well as viral infection. May act as a regulatory node which integrates and coor...
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 June 11, 2017 21:11