Identification
- Generic Name
- Balanol Analog 1
- DrugBank Accession Number
- DB02611
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Balanol Analog 1 (DB02611)
- Weight
- Average: 370.3991
Monoisotopic: 370.152871824 - Chemical Formula
- C20H22N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UcAMP-dependent protein kinase catalytic subunit alpha Not Available Humans - 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- 1-hydroxy-2-unsubstituted benzenoid / Amine / Amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Azepane / Benzamide / Benzoyl / Carboxamide group / Carboxylic acid derivative show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PDB Entries
- 1rej
Clinical Trials
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
Property Value Source Water Solubility 0.104 mg/mL ALOGPS logP 1.37 ALOGPS logP 1.03 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 8.17 Chemaxon pKa (Strongest Basic) 9.67 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 107.89 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 99.72 m3·mol-1 Chemaxon Polarizability 38.6 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5 Blood Brain Barrier - 0.7707 Caco-2 permeable - 0.7408 P-glycoprotein substrate Substrate 0.8259 P-glycoprotein inhibitor I Non-inhibitor 0.7907 P-glycoprotein inhibitor II Non-inhibitor 0.933 Renal organic cation transporter Non-inhibitor 0.823 CYP450 2C9 substrate Non-substrate 0.7967 CYP450 2D6 substrate Non-substrate 0.8183 CYP450 3A4 substrate Non-substrate 0.5198 CYP450 1A2 substrate Non-inhibitor 0.8843 CYP450 2C9 inhibitor Non-inhibitor 0.9089 CYP450 2D6 inhibitor Non-inhibitor 0.9037 CYP450 2C19 inhibitor Non-inhibitor 0.8476 CYP450 3A4 inhibitor Non-inhibitor 0.9088 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9677 Ames test Non AMES toxic 0.8733 Carcinogenicity Non-carcinogens 0.952 Biodegradation Ready biodegradable 0.5329 Rat acute toxicity 2.3092 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9038 hERG inhibition (predictor II) Inhibitor 0.6415
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- 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
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44