Balanol Analog 8

Identification

Name
Balanol Analog 8
Accession Number
DB02155  (EXPT00615)
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: 560.6374
Monoisotopic: 560.252251516
Chemical Formula
C32H36N2O7
InChI Key
XVLMXAUKCDSMMW-YXLARRHKSA-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+/m0/s1
IUPAC Name
3-[(2S)-butan-2-yl]-4-hydroxy-N-[(3R,4R)-4-[4-(2-hydroxy-5-methoxybenzoyl)benzoyloxy]azepan-3-yl]benzene-1-carboximidic acid
SMILES
[H][[email protected]](C)(CC)C1=C(O)C=CC(=C1)C(O)=N[[email protected]]1([H])CNCCC[[email protected]@]1([H])OC(=O)C1=CC=C(C=C1)C(=O)C1=C(O)C=CC(OC)=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
448327
PubChem Substance
46507987
ChemSpider
395162
HET
B8L
PDB Entries
1rek

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 Solubility0.00242 mg/mLALOGPS
logP4.45ALOGPS
logP5.28ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)7.89ChemAxon
pKa (Strongest Basic)9.77ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area137.68 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity156.07 m3·mol-1ChemAxon
Polarizability61.5 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 inhibitorNon-inhibitor0.8675
CYP450 2D6 inhibitorNon-inhibitor0.8501
CYP450 2C19 inhibitorNon-inhibitor0.8326
CYP450 3A4 inhibitorNon-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
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
Aryl-phenylketones / Diphenylmethanes / Benzoic acid esters / Methoxyphenols / Benzamides / Phenylpropanes / 4-alkoxyphenols / Phenoxy compounds / Benzoyl derivatives / Anisoles
show 14 more
Substituents
Benzophenone / Diphenylmethane / Aryl-phenylketone / Benzoate ester / Methoxyphenol / Benzamide / Benzoic acid or derivatives / 4-alkoxyphenol / Phenylpropane / Anisole
show 31 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 14:53