ContaminantDB: Darbufelone mesylate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 06:06:56 UTC

Update Date

2016-11-09 01:15:59 UTC

Accession Number

CHEM019430

Identification

Common Name

Darbufelone mesylate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Darbufelone mesylic acid	Generator
5-((3,5--Bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-2-imino-4-thiazolidinone methanesulfonate	MeSH
Darbufelone	MeSH
CI-1004Darbufelone mesylate	ChEMBL
CI-1004Darbufelone mesylic acid	Generator
(5Z)-2-amino-5-[(3,5-Ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulfonate	Generator
(5Z)-2-amino-5-[(3,5-Ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulphonate	Generator
(5Z)-2-amino-5-[(3,5-Ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methanesulphonic acid	Generator
Darbufelone mesylate	MeSH

Chemical Formula

C₁₉H₂₈N₂O₅S₂

Average Molecular Mass

428.560 g/mol

Monoisotopic Mass

428.144 g/mol

CAS Registry Number

139340-56-0

IUPAC Name

(5Z)-5-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]-2-imino-2,5-dihydro-1,3-thiazol-4-ol; methanesulfonic acid

Traditional Name

(5Z)-5-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazol-4-ol; methanesulfonic acid

SMILES

CS(O)(=O)=O.[H]\C(=C1\SC(=N)N=C1O)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

InChI Identifier

InChI=1S/C18H24N2O2S.CH4O3S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13;1-5(2,3)4/h7-9,21H,1-6H3,(H2,19,20,22);1H3,(H,2,3,4)/b13-9-;

InChI Key

BAZGFSKJAVQJJI-CHHCPSLASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Phenol
Meta-thiazoline
Isothiourea
N-acylimine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	4.48	ALOGPS
logP	4.94	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	5.6	ChemAxon
pKa (Strongest Basic)	3.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	76.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	108.53 m³·mol⁻¹	ChemAxon
Polarizability	37.51 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

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000900000-ad4159fb26c3b6b540c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000900000-ad4159fb26c3b6b540c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000900000-ad4159fb26c3b6b540c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-9372499f800ad047d52b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-9372499f800ad047d52b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0000900000-9372499f800ad047d52b	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6439420

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Darbufelone mesylate (CHEM019430)

Structure for CHEM019430: Darbufelone mesylate