ContaminantDB: Sulmazole

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:27:48 UTC

Update Date

2016-11-09 01:15:37 UTC

Accession Number

CHEM017558

Identification

Common Name

Sulmazole

Class

Small Molecule

Description

An imidazopyridine that is 1H-imidazo[4,5-b]pyridine which is substituted at position 2 by a 2-methoxy-4-(methylsulfinyl)phenyl group. An A1 adenosine receptor antagonist, it was formerly used as a cardiotonic agent.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2-Methoxy-4-(methylsulfinyl)phenyl]-3H-imidazo[4,5-b]pyridine	ChEBI
Sulmazol	ChEBI
Sulmazolum	ChEBI
2-[2-Methoxy-4-(methylsulphinyl)phenyl]-3H-imidazo[4,5-b]pyridine	Generator
2-((2-Methoxy-4-methylsulfinyl)phenyl)-H-imidazo(4,5-b)pyridine	MeSH
AR-L 115 BS	MeSH
AR-L115	MeSH
BW a746c	MeSH
BWA746c	MeSH
Vardax	MeSH
Isomazole	MeSH

Chemical Formula

C₁₄H₁₃N₃O₂S

Average Molecular Mass

287.340 g/mol

Monoisotopic Mass

287.073 g/mol

CAS Registry Number

73384-60-8

IUPAC Name

2-(4-methanesulfinyl-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine

Traditional Name

sulmazole

SMILES

COC1=C(C=CC(=C1)S(C)=O)C1=NC2=C(N1)C=CC=N2

InChI Identifier

InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17)

InChI Key

XMFCOYRWYYXZMY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

2-phenylimidazole
Phenyl sulfoxide
Imidazopyridine
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Sulfoxide
Ether
Azacycle
Sulfinyl compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

sulfoxide (CHEBI:34988 )
imidazopyridine (CHEBI:34988 )

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	0.86 g/L	ALOGPS
logP	1.29	ALOGPS
logP	0.97	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.55	ChemAxon
pKa (Strongest Basic)	2.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.87 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.31 m³·mol⁻¹	ChemAxon
Polarizability	30.19 Å³	ChemAxon
Number of Rings	3	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00du-2190000000-bd0f14b490e72d09bd30	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-a9af9bfee656c2de8fb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-f2496583d1dd0c73045b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fdo-4590000000-c8855730084fd71883b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2090000000-8fb1cb3b14533ce8e0bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01w0-3190000000-a22956a7ed6b44ccb107	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9330000000-06c80c5f8235a492a35b	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

HMDB0258615

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

Sulmazole

Chemspider ID

5160

ChEBI ID

34988

PubChem Compound ID

Not Available

Kegg Compound ID

C13749

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Sulmazole (CHEM017558)

Structure for CHEM017558: Sulmazole