NAV

Bisoxatin acetate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Bisoxatin acetate
DrugBank Accession Number
DB14654
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 417.417
Monoisotopic: 417.121237336
Chemical Formula
C24H19NO6
Synonyms
  • Bisoxatin acetate
External IDs
  • WY 8138
  • WY-8138
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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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 diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylmethanes
Direct Parent
Diphenylmethanes
Alternative Parents
Benzoxazinones / Phenol esters / Benzomorpholines / Phenoxy compounds / Alkyl aryl ethers / Dicarboxylic acids and derivatives / Secondary carboxylic acid amides / Carboxylic acid esters / Lactams / Oxacyclic compounds
show 6 more
Substituents
Alkyl aryl ether / Aromatic heteropolycyclic compound / Azacycle / Benzomorpholine / Benzoxazine / Benzoxazinone / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Carboxylic acid ester
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
79W5LFS83K
CAS number
14008-48-1
InChI Key
ZCBJDQBSLZREAA-UHFFFAOYSA-N
InChI
InChI=1S/C24H19NO6/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)23(28)25-21-5-3-4-6-22(21)31-24/h3-14H,1-2H3,(H,25,28)
IUPAC Name
4-{2-[4-(acetyloxy)phenyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}phenyl acetate
SMILES
CC(=O)OC1=CC=C(C=C1)C1(OC2=C(NC1=O)C=CC=C2)C1=CC=C(OC(C)=O)C=C1

References

General References
Not Available
KEGG Drug
D01191
ChemSpider
24586
ChEBI
31294
ChEMBL
CHEMBL2106004
ZINC
ZINC000000608211

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00131 mg/mLALOGPS
logP4.14ALOGPS
logP3.57Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)11.2Chemaxon
pKa (Strongest Basic)-5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area90.93 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity112.23 m3·mol-1Chemaxon
Polarizability43.35 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0062900000-65cd18c08e3c52571a05
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0312900000-a974c8febfa5836141a1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0j6s-0449600000-4e21a441e85c710bea8c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-0019500000-dede4436e6294db58ac9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05g1-0209000000-330f77d31649558f9a41
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0983000000-ab8de8187f2a861b4941
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-224.9458306
predicted
DarkChem Lite v0.1.0
[M-H]-189.7867
predicted
DeepCCS 1.0 (2019)
[M+H]+225.1755306
predicted
DarkChem Lite v0.1.0
[M+H]+192.14468
predicted
DeepCCS 1.0 (2019)
[M+Na]+224.5469306
predicted
DarkChem Lite v0.1.0
[M+Na]+198.23784
predicted
DeepCCS 1.0 (2019)

Drug created at September 01, 2018 23:59 / Updated at February 21, 2021 18:54