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Identification
NameBalanol Analog 2
Accession NumberDB01940  (EXPT00646)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 474.5051
Monoisotopic: 474.179086574
Chemical FormulaC27H26N2O6
InChI KeyInChIKey=SQLYTJZXRRDERK-LADGPHEKSA-N
InChI
InChI=1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/t22-,24+/m0/s1
IUPAC Name
(3S,4R)-3-[(4-hydroxybenzene)amido]azepan-4-yl 4-[(2-hydroxyphenyl)carbonyl]benzoate
SMILES
OC1=CC=C(C=C1)C(=O)N[C@H]1CNCCC[C@H]1OC(=O)C1=CC=C(C=C1)C(=O)C1=CC=CC=C1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzophenones
Direct parentBenzophenones
Alternative parentsDiphenylmethanes; Salicylic Acid and Derivatives; Benzoic Acid Esters; Benzamides; Benzylethers; Acetophenones; Benzoyl Derivatives; Azepanes; Phenols and Derivatives; Secondary Carboxylic Acid Amides; Ketones; Carboxylic Acid Esters; Enolates; Dialkyl Ethers; Enols; Carboxylic Acids; Polyamines; Dialkylamines
Substituentssalicylic acid or derivative; benzoate ester; benzamide; benzoic acid or derivative; benzylether; acetophenone; benzoyl; phenol derivative; azepane; carboxamide group; secondary carboxylic acid amide; ketone; carboxylic acid ester; carboxylic acid; dialkyl ether; enol; secondary amine; carboxylic acid derivative; ether; enolate; secondary aliphatic amine; polyamine; 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 - 0.5121
Blood Brain Barrier - 0.7587
Caco-2 permeable - 0.6889
P-glycoprotein substrate Substrate 0.8354
P-glycoprotein inhibitor I Non-inhibitor 0.8362
P-glycoprotein inhibitor II Non-inhibitor 0.9658
Renal organic cation transporter Non-inhibitor 0.832
CYP450 2C9 substrate Non-substrate 0.7993
CYP450 2D6 substrate Non-substrate 0.8005
CYP450 3A4 substrate Non-substrate 0.5559
CYP450 1A2 substrate Non-inhibitor 0.7863
CYP450 2C9 substrate Non-inhibitor 0.9062
CYP450 2D6 substrate Non-inhibitor 0.8873
CYP450 2C19 substrate Non-inhibitor 0.8254
CYP450 3A4 substrate Non-inhibitor 0.8623
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9736
Ames test Non AMES toxic 0.8448
Carcinogenicity Non-carcinogens 0.9487
Biodegradation Ready biodegradable 0.5532
Rat acute toxicity 2.3709 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9268
hERG inhibition (predictor II) Inhibitor 0.6297
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.95e-03 g/lALOGPS
logP3.06ALOGPS
logP3.18ChemAxon
logS-5.1ALOGPS
pKa (strongest acidic)7.98ChemAxon
pKa (strongest basic)9.65ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count4ChemAxon
polar surface area124.96ChemAxon
rotatable bond count7ChemAxon
refractivity130.29ChemAxon
polarizability48.92ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936265
PubChem Substance46509073
ChemSpider4450051
BindingDB3150
HETBD2
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

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