(5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE
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Identification
- Generic Name
- (5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE
- DrugBank Accession Number
- DB08346
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 338.783
Monoisotopic: 338.092101425 - Chemical Formula
- C17H19ClO5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHeat shock protein HSP 90-beta 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Hydroxybenzoic acid derivatives
- Alternative Parents
- 1-hydroxy-2-unsubstituted benzenoids / Aryl chlorides / Vinylogous acids / Lactones / Cyclic ketones / Carboxylic acid esters / Oxacyclic compounds / Monocarboxylic acids and derivatives / Organochlorides / Organic oxides show 1 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cyclic ketone / Dihydroxybenzoic acid / Hydrocarbon derivative show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YUZYDHRGGDTZLG-DUXPYHPUSA-N
- InChI
- InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+
- IUPAC Name
- (5E)-13-chloro-14,16-dihydroxy-3,4,7,8,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecine-1,11-dione
- SMILES
- OC1=CC(O)=C2C(CC(=O)CCCC\C=C\CCOC2=O)=C1Cl
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24916788
- PubChem Substance
- 99444817
- ChemSpider
- 22377921
- BindingDB
- 68248
- ChEMBL
- CHEMBL1235084
- ZINC
- ZINC000038443836
- PDBe Ligand
- P2N
- PDB Entries
- 2cgf
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 0.144 mg/mL ALOGPS logP 3.79 ALOGPS logP 4.48 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 7.03 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.83 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 88.73 m3·mol-1 Chemaxon Polarizability 33.73 Å3 Chemaxon Number of Rings 2 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 + 0.8718 Blood Brain Barrier + 0.7004 Caco-2 permeable + 0.5519 P-glycoprotein substrate Substrate 0.5318 P-glycoprotein inhibitor I Non-inhibitor 0.9812 P-glycoprotein inhibitor II Non-inhibitor 0.9843 Renal organic cation transporter Non-inhibitor 0.8617 CYP450 2C9 substrate Non-substrate 0.7796 CYP450 2D6 substrate Non-substrate 0.8558 CYP450 3A4 substrate Non-substrate 0.5588 CYP450 1A2 substrate Non-inhibitor 0.5372 CYP450 2C9 inhibitor Non-inhibitor 0.6305 CYP450 2D6 inhibitor Non-inhibitor 0.8783 CYP450 2C19 inhibitor Non-inhibitor 0.7097 CYP450 3A4 inhibitor Non-inhibitor 0.6302 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8597 Ames test Non AMES toxic 0.657 Carcinogenicity Non-carcinogens 0.9423 Biodegradation Not ready biodegradable 0.8709 Rat acute toxicity 2.8688 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7551 hERG inhibition (predictor II) Non-inhibitor 0.8925
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-0039000000-faf7b394e3f970bde8da Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-e0640bbad849a1c0b1ce Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-3469139c8c8c84a9fd82 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-8b80af9c0811dd273336 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-2009000000-28f966c0ebd625e07cc4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1496000000-dbf86056da94540e00c1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00lu-9020000000-726fb5bb59e766803d45 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.34496 predictedDeepCCS 1.0 (2019) [M+H]+ 171.70296 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.2021 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHeat shock protein HSP 90-beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Utp binding
- Specific Function
- Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Under...
- Gene Name
- HSP90AB1
- Uniprot ID
- P08238
- Uniprot Name
- Heat shock protein HSP 90-beta
- Molecular Weight
- 83263.475 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 September 15, 2010 21:30 / Updated at June 12, 2020 16:52