Identification

Name
Balanol
Accession Number
DB04098  (EXPT00617)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 550.5134
Monoisotopic: 550.158745062
Chemical Formula
C28H26N2O10
InChI Key
XYUFCXJZFZPEJD-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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UcAMP-dependent protein kinase catalytic subunit alphaNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
44308490
PubChem Substance
46508378
ChemSpider
23159798
BindingDB
50285232
ChEMBL
CHEMBL307747
HET
BA1
Wikipedia
Balanol

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0157 mg/mLALOGPS
logP1.84ALOGPS
logP2.39ChemAxon
logS-4.6ALOGPS
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
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 inhibitorNon-inhibitor0.9014
CYP450 2D6 inhibitorNon-inhibitor0.8772
CYP450 2C19 inhibitorNon-inhibitor0.8601
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzophenones
Direct Parent
Benzophenones
Alternative Parents
Diphenylmethanes / Aryl-phenylketones / m-Hydroxybenzoic acid esters / Hydroxybenzoic acid derivatives / Benzoic acids / Benzamides / Resorcinols / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids
show 12 more
Substituents
Benzophenone / Diphenylmethane / Aryl-phenylketone / M-hydroxybenzoic acid ester / Hydroxybenzoic acid / Benzoate ester / Benzoic acid / Benzamide / Benzoic acid or derivatives / Aryl ketone
show 29 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which bin...
Gene Name
PRKACA
Uniprot ID
P17612
Uniprot Name
cAMP-dependent protein kinase catalytic subunit alpha
Molecular Weight
40589.38 Da
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:17139284]
  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:17016423]
  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:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:49