Balanol Analog 1

Identification

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Name
Balanol Analog 1
Accession Number
DB02611  (EXPT00607)
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: 370.3991
Monoisotopic: 370.152871824
Chemical Formula
C20H22N2O5
InChI Key
FZJQHARRQUNVGZ-QZTJIDSGSA-N
InChI
InChI=1S/C20H22N2O5/c23-15-7-3-13(4-8-15)19(25)22-17-12-21-11-1-2-18(17)27-20(26)14-5-9-16(24)10-6-14/h3-10,17-18,21,23-24H,1-2,11-12H2,(H,22,25)/t17-,18-/m1/s1
IUPAC Name
(3R,4R)-3-(4-hydroxybenzamido)azepan-4-yl 4-hydroxybenzoate
SMILES
[H][C@]1(CNCCC[C@@]1([H])OC(=O)C1=CC=C(O)C=C1)NC(=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 AvailableHumans
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
448326
PubChem Substance
46504542
ChemSpider
395161
BindingDB
3149
HET
B1L
PDB Entries
1rej

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 Solubility0.104 mg/mLALOGPS
logP1.37ALOGPS
logP1.03ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)8.17ChemAxon
pKa (Strongest Basic)9.67ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.89 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity99.72 m3·mol-1ChemAxon
Polarizability38.6 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5
Blood Brain Barrier-0.7707
Caco-2 permeable-0.7408
P-glycoprotein substrateSubstrate0.8259
P-glycoprotein inhibitor INon-inhibitor0.7907
P-glycoprotein inhibitor IINon-inhibitor0.933
Renal organic cation transporterNon-inhibitor0.823
CYP450 2C9 substrateNon-substrate0.7967
CYP450 2D6 substrateNon-substrate0.8183
CYP450 3A4 substrateNon-substrate0.5198
CYP450 1A2 substrateNon-inhibitor0.8843
CYP450 2C9 inhibitorNon-inhibitor0.9089
CYP450 2D6 inhibitorNon-inhibitor0.9037
CYP450 2C19 inhibitorNon-inhibitor0.8476
CYP450 3A4 inhibitorNon-inhibitor0.9088
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9677
Ames testNon AMES toxic0.8733
CarcinogenicityNon-carcinogens0.952
BiodegradationReady biodegradable0.5329
Rat acute toxicity2.3092 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9038
hERG inhibition (predictor II)Inhibitor0.6415
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 p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
p-Hydroxybenzoic acid alkyl esters
Alternative Parents
Benzamides / Benzoyl derivatives / Azepanes / 1-hydroxy-2-unsubstituted benzenoids / Secondary carboxylic acid amides / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Dialkylamines / Azacyclic compounds
show 4 more
Substituents
P-hydroxybenzoic acid alkyl ester / Benzamide / Benzoyl / 1-hydroxy-2-unsubstituted benzenoid / Azepane / Phenol / Amino acid or derivatives / Carboxamide group / Secondary carboxylic acid amide / Carboxylic acid ester
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
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. 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 June 04, 2019 05:37