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Identification
NameBalanol
Accession NumberDB04098  (EXPT00617)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 550.5134
Monoisotopic: 550.158745062
Chemical FormulaC28H26N2O10
InChI KeyXYUFCXJZFZPEJD-PGRDOPGGSA-N
InChI
InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22+/m0/s1
IUPAC Name
2-[2,6-dihydroxy-4-({[(3S,4R)-3-(4-hydroxybenzamido)azepan-4-yl]oxy}carbonyl)benzoyl]-3-hydroxybenzoic acid
SMILES
OC(=O)C1=CC=CC(O)=C1C(=O)C1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CCCNC[C@@H]1NC(=O)C1=CC=C(O)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzophenones
Direct ParentBenzophenones
Alternative Parents
Substituents
  • Benzophenone
  • Diphenylmethane
  • Hydroxybenzoic acid
  • Benzoate ester
  • Benzylether
  • Benzoic acid
  • Benzoic acid or derivatives
  • Benzamide
  • Acetophenone
  • Aryl ketone
  • Resorcinol
  • Benzoyl
  • Phenol
  • Azepane
  • Dicarboxylic acid or derivatives
  • Vinylogous acid
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxylic acid ester
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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-0.6898
Blood Brain Barrier-0.8432
Caco-2 permeable-0.6849
P-glycoprotein substrateSubstrate0.8416
P-glycoprotein inhibitor INon-inhibitor0.8281
P-glycoprotein inhibitor IINon-inhibitor0.9475
Renal organic cation transporterNon-inhibitor0.8463
CYP450 2C9 substrateNon-substrate0.7805
CYP450 2D6 substrateNon-substrate0.8088
CYP450 3A4 substrateNon-substrate0.5458
CYP450 1A2 substrateNon-inhibitor0.8003
CYP450 2C9 substrateNon-inhibitor0.9014
CYP450 2D6 substrateNon-inhibitor0.8772
CYP450 2C19 substrateNon-inhibitor0.8601
CYP450 3A4 substrateNon-inhibitor0.9131
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9669
Ames testNon AMES toxic0.8288
CarcinogenicityNon-carcinogens0.9546
BiodegradationReady biodegradable0.6021
Rat acute toxicity2.3786 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9289
hERG inhibition (predictor II)Inhibitor0.6714
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0157 mg/mLALOGPS
logP1.84ALOGPS
logP2.39ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)2.98ChemAxon
pKa (Strongest Basic)9.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area202.72 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity141.51 m3·mol-1ChemAxon
Polarizability54.46 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. cAMP-dependent protein kinase catalytic subunit alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
cAMP-dependent protein kinase catalytic subunit alpha P17612 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23