Balanol
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Identification
- Generic Name
- Balanol
- DrugBank Accession Number
- DB04098
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 550.5134
Monoisotopic: 550.158745062 - Chemical Formula
- C28H26N2O10
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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. View sample adverse effects data in our new Data Library!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
- Chemical TaxonomyProvided by Classyfire
- 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
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Amine / Amino acid / Amino acid or derivatives / Aromatic heteromonocyclic compound / Aryl ketone / Aryl-phenylketone / Azacycle / Azepane show 29 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- O0N0E1MP23
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
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 0.0157 mg/mL ALOGPS logP 1.84 ALOGPS logP 2.39 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 2.98 Chemaxon pKa (Strongest Basic) 9.65 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 202.72 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 141.51 m3·mol-1 Chemaxon Polarizability 54.53 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6898 Blood Brain Barrier - 0.8432 Caco-2 permeable - 0.6849 P-glycoprotein substrate Substrate 0.8416 P-glycoprotein inhibitor I Non-inhibitor 0.8281 P-glycoprotein inhibitor II Non-inhibitor 0.9475 Renal organic cation transporter Non-inhibitor 0.8463 CYP450 2C9 substrate Non-substrate 0.7805 CYP450 2D6 substrate Non-substrate 0.8088 CYP450 3A4 substrate Non-substrate 0.5458 CYP450 1A2 substrate Non-inhibitor 0.8003 CYP450 2C9 inhibitor Non-inhibitor 0.9014 CYP450 2D6 inhibitor Non-inhibitor 0.8772 CYP450 2C19 inhibitor Non-inhibitor 0.8601 CYP450 3A4 inhibitor Non-inhibitor 0.9131 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9669 Ames test Non AMES toxic 0.8288 Carcinogenicity Non-carcinogens 0.9546 Biodegradation Ready biodegradable 0.6021 Rat acute toxicity 2.3786 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9289 hERG inhibition (predictor II) Inhibitor 0.6714
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.15923 predictedDeepCCS 1.0 (2019) [M+H]+ 219.05461 predictedDeepCCS 1.0 (2019) [M+Na]+ 224.7384 predictedDeepCCS 1.0 (2019)
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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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 June 12, 2020 16:52