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Identification
NameBalanol
Accession NumberDB04098  (EXPT00617)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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-hydroxybenzene)amido]azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzophenones
Direct parentBenzophenones
Alternative parentsDiphenylmethanes; Salicylic Acid and Derivatives; Benzoic Acid Esters; Acetophenones; Benzamides; Benzoic Acids; Benzylethers; Benzoyl Derivatives; Resorcinols; Azepanes; Dicarboxylic Acids and Derivatives; Secondary Carboxylic Acid Amides; Polyols; Carboxylic Acid Esters; Ketones; Enols; Enolates; Dialkyl Ethers; Polyamines; Carboxylic Acids; Dialkylamines
Substituentssalicylic acid or derivative; hydroxybenzoic acid; benzoate ester; benzamide; benzoic acid or derivative; benzylether; benzoic acid; acetophenone; benzoyl; resorcinol; phenol derivative; azepane; dicarboxylic acid derivative; carboxamide group; ketone; secondary carboxylic acid amide; polyol; carboxylic acid ester; polyamine; dialkyl ether; carboxylic acid; enol; carboxylic acid derivative; secondary amine; ether; secondary aliphatic amine; enolate; carbonyl group; organonitrogen compound; amine
Classification descriptionThis compound belongs to the benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
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 - 0.6898
Blood Brain Barrier - 0.8432
Caco-2 permeable - 0.6849
P-glycoprotein substrate Substrate 0.8416
P-glycoprotein inhibitor I Non-inhibitor 0.8281
P-glycoprotein inhibitor II Non-inhibitor 0.9475
Renal organic cation transporter Non-inhibitor 0.8463
CYP450 2C9 substrate Non-substrate 0.7805
CYP450 2D6 substrate Non-substrate 0.8088
CYP450 3A4 substrate Non-substrate 0.5458
CYP450 1A2 substrate Non-inhibitor 0.8003
CYP450 2C9 substrate Non-inhibitor 0.9014
CYP450 2D6 substrate Non-inhibitor 0.8772
CYP450 2C19 substrate Non-inhibitor 0.8601
CYP450 3A4 substrate Non-inhibitor 0.9131
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9669
Ames test Non AMES toxic 0.8288
Carcinogenicity Non-carcinogens 0.9546
Biodegradation Ready biodegradable 0.6021
Rat acute toxicity 2.3786 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9289
hERG inhibition (predictor II) Inhibitor 0.6714
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0157ALOGPS
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 FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound44308490
PubChem Substance46508378
HETBA1
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