(5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE

Identification

Name
(5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE
Accession Number
DB08153
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 352.809
Monoisotopic: 352.107751489
Chemical Formula
C18H21ClO5
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHeat shock protein HSP 90-betaNot 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
Adverse Effects
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

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

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VZTAZMSAAIUZJV-HWKANZROSA-N
InChI
InChI=1S/C18H21ClO5/c19-17-13-10-12(20)8-6-4-2-1-3-5-7-9-24-18(23)16(13)14(21)11-15(17)22/h3,5,11,21-22H,1-2,4,6-10H2/b5-3+
IUPAC Name
14-chloro-15,17-dihydroxy-1,3,4,7,8,9,10,11,12,13-decahydro-2-benzoxacyclopentadecine-1,12-dione
SMILES
OC1=CC(O)=C2C(CC(=O)CCCCC\C=C\CCOC2=O)=C1Cl

References

General References
Not Available
PubChem Compound
11987878
PubChem Substance
99444624
ChemSpider
10160351
ZINC
ZINC000016052190
PDBe Ligand
M1S
PDB Entries
2iwx

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.089 mg/mLALOGPS
logP4.22ALOGPS
logP4.92ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)7.03ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity93.33 m3·mol-1ChemAxon
Polarizability35.73 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6976
Blood Brain Barrier+0.7099
Caco-2 permeable+0.5496
P-glycoprotein substrateNon-substrate0.5056
P-glycoprotein inhibitor INon-inhibitor0.9773
P-glycoprotein inhibitor IINon-inhibitor0.9898
Renal organic cation transporterNon-inhibitor0.852
CYP450 2C9 substrateNon-substrate0.7727
CYP450 2D6 substrateNon-substrate0.8619
CYP450 3A4 substrateNon-substrate0.5721
CYP450 1A2 substrateNon-inhibitor0.6389
CYP450 2C9 inhibitorNon-inhibitor0.6554
CYP450 2D6 inhibitorNon-inhibitor0.8965
CYP450 2C19 inhibitorNon-inhibitor0.7059
CYP450 3A4 inhibitorNon-inhibitor0.6596
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8937
Ames testNon AMES toxic0.7101
CarcinogenicityNon-carcinogens0.9333
BiodegradationReady biodegradable0.5664
Rat acute toxicity2.8040 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7702
hERG inhibition (predictor II)Non-inhibitor0.9031
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Targets

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
  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 September 15, 2010 15:28 / Updated on June 12, 2020 10:52

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