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Identification
NameBalanol Analog 8
Accession NumberDB02155  (EXPT00615)
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: 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-hydroxybenzamido}azepan-4-yl 4-(2-hydroxy-5-methoxybenzoyl)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
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
  • Methoxyphenol
  • Benzoate ester
  • Phenylpropane
  • Benzylether
  • Benzoic acid or derivatives
  • Benzamide
  • Acetophenone
  • Methoxybenzene
  • Aryl ketone
  • Phenol ether
  • Benzoyl
  • Anisole
  • Phenol
  • Azepane
  • Alkyl aryl ether
  • Vinylogous acid
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxylic acid ester
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Ether
  • Secondary aliphatic amine
  • 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
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
PropertyValueProbability
Human Intestinal Absorption+0.6026
Blood Brain Barrier-0.9423
Caco-2 permeable-0.6988
P-glycoprotein substrateSubstrate0.9047
P-glycoprotein inhibitor INon-inhibitor0.698
P-glycoprotein inhibitor IINon-inhibitor0.9016
Renal organic cation transporterNon-inhibitor0.9001
CYP450 2C9 substrateNon-substrate0.7972
CYP450 2D6 substrateNon-substrate0.7899
CYP450 3A4 substrateSubstrate0.5948
CYP450 1A2 substrateNon-inhibitor0.854
CYP450 2C9 substrateNon-inhibitor0.8675
CYP450 2D6 substrateNon-inhibitor0.8501
CYP450 2C19 substrateNon-inhibitor0.8326
CYP450 3A4 substrateNon-inhibitor0.6437
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9639
Ames testNon AMES toxic0.8807
CarcinogenicityNon-carcinogens0.9287
BiodegradationNot ready biodegradable0.9327
Rat acute toxicity2.6355 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.917
hERG inhibition (predictor II)Inhibitor0.7038
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00136 mg/mLALOGPS
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 Area134.19 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity155.55 m3·mol-1ChemAxon
Polarizability59.59 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
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 17:17