Balanol Analog 2

Identification

Name
Balanol Analog 2
Accession Number
DB01940  (EXPT00646)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 474.5051
Monoisotopic: 474.179086574
Chemical Formula
C27H26N2O6
InChI Key
SQLYTJZXRRDERK-ISKFKSNPSA-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-/m1/s1
IUPAC Name
(3R,4R)-3-(4-hydroxybenzamido)azepan-4-yl 4-(2-hydroxybenzoyl)benzoate
SMILES
[H][[email protected]]1(CNCCC[[email protected]@]1([H])OC(=O)C1=CC=C(C=C1)C(=O)C1=CC=CC=C1O)NC(=O)C1=CC=C(O)C=C1

Pharmacology

Indication
Not Available
Structured Indications
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
10050566
PubChem Substance
46509073
ChemSpider
8226128
BindingDB
3150
HET
BD2
PDB Entries
1re8

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 Solubility0.00395 mg/mLALOGPS
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 Area124.96 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity130.29 m3·mol-1ChemAxon
Polarizability50.55 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5121
Blood Brain Barrier-0.7587
Caco-2 permeable-0.6889
P-glycoprotein substrateSubstrate0.8354
P-glycoprotein inhibitor INon-inhibitor0.8362
P-glycoprotein inhibitor IINon-inhibitor0.9658
Renal organic cation transporterNon-inhibitor0.832
CYP450 2C9 substrateNon-substrate0.7993
CYP450 2D6 substrateNon-substrate0.8005
CYP450 3A4 substrateNon-substrate0.5559
CYP450 1A2 substrateNon-inhibitor0.7863
CYP450 2C9 inhibitorNon-inhibitor0.9062
CYP450 2D6 inhibitorNon-inhibitor0.8873
CYP450 2C19 inhibitorNon-inhibitor0.8254
CYP450 3A4 inhibitorNon-inhibitor0.8623
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9736
Ames testNon AMES toxic0.8448
CarcinogenicityNon-carcinogens0.9487
BiodegradationReady biodegradable0.5532
Rat acute toxicity2.3709 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9268
hERG inhibition (predictor II)Inhibitor0.6297
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 / Benzoic acid esters / Benzamides / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Azepanes / Vinylogous acids / Secondary carboxylic acid amides
show 6 more
Substituents
Benzophenone / Diphenylmethane / Aryl-phenylketone / Benzoate ester / Benzoic acid or derivatives / Benzamide / Aryl ketone / Benzoyl / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid
show 21 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 December 01, 2017 14:50