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Identification
NameBalanol Analog 8
Accession NumberDB02155  (EXPT00615)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 560.6374
Monoisotopic: 560.252251516
Chemical FormulaC32H36N2O7
InChI KeyXVLMXAUKCDSMMW-WBZRNCBQSA-N
InChI
InChI=1S/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/t19-,26+,29-/m1/s1
IUPAC Name
(3S,4R)-3-({3-[(2R)-butan-2-yl]-4-hydroxybenzene}amido)azepan-4-yl 4-[(2-hydroxy-5-methoxyphenyl)carbonyl]benzoate
SMILES
CC[C@@H](C)C1=CC(=CC=C1O)C(=O)N[C@H]1CNCCC[C@H]1OC(=O)C1=CC=C(C=C1)C(=O)C1=CC(OC)=CC=C1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzophenones
Direct parentBenzophenones
Alternative parentsDiphenylmethanes; Salicylic Acid and Derivatives; Methoxyphenols and Derivatives; Benzoic Acid Esters; Acetophenones; Benzamides; Benzylethers; Anisoles; Benzoyl Derivatives; Alkyl Aryl Ethers; Azepanes; Secondary Carboxylic Acid Amides; Carboxylic Acid Esters; Polyols; Ketones; Enols; Enolates; Dialkylamines; Polyamines; Carboxylic Acids; Dialkyl Ethers
Substituentsmethoxyphenol; salicylic acid or derivative; benzoate ester; benzoic acid or derivative; benzamide; benzylether; acetophenone; anisole; benzoyl; phenol ether; azepane; alkyl aryl ether; phenol derivative; polyol; secondary carboxylic acid amide; carboxamide group; carboxylic acid ester; ketone; dialkyl ether; enol; carboxylic acid derivative; polyamine; ether; secondary amine; enolate; carboxylic acid; secondary aliphatic amine; organonitrogen compound; carbonyl group; 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 + 0.6026
Blood Brain Barrier - 0.9423
Caco-2 permeable - 0.6988
P-glycoprotein substrate Substrate 0.9047
P-glycoprotein inhibitor I Non-inhibitor 0.698
P-glycoprotein inhibitor II Non-inhibitor 0.9016
Renal organic cation transporter Non-inhibitor 0.9001
CYP450 2C9 substrate Non-substrate 0.7972
CYP450 2D6 substrate Non-substrate 0.7899
CYP450 3A4 substrate Substrate 0.5948
CYP450 1A2 substrate Non-inhibitor 0.854
CYP450 2C9 substrate Non-inhibitor 0.8675
CYP450 2D6 substrate Non-inhibitor 0.8501
CYP450 2C19 substrate Non-inhibitor 0.8326
CYP450 3A4 substrate Non-inhibitor 0.6437
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9639
Ames test Non AMES toxic 0.8807
Carcinogenicity Non-carcinogens 0.9287
Biodegradation Not ready biodegradable 0.9327
Rat acute toxicity 2.6355 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.917
hERG inhibition (predictor II) Inhibitor 0.7038
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.36e-03 g/lALOGPS
logP4.38ALOGPS
logP4.8ChemAxon
logS-5.6ALOGPS
pKa (strongest acidic)8.4ChemAxon
pKa (strongest basic)9.72ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count7ChemAxon
hydrogen donor count4ChemAxon
polar surface area134.19ChemAxon
rotatable bond count10ChemAxon
refractivity155.55ChemAxon
polarizability59.59ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
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 Compound46936313
PubChem Substance46507987
ChemSpider20016553
HETB8L
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 17:17