ChemFOnt: Showing chemical card for 2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid (CFc000232520)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:46 UTC

Chemfont ID

CFc000232520

Molecule Identification

Common Name

2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid

Definition

GW 7647, also known as GW-7647, belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. GW 7647 is an extremely weak basic (essentially neutral) compound (based on its pKa). A monocarboxylic acid that is 2-(phenylsulfanyl)isobutyric acid in which the phenyl group is substituted at the para- position by a 3-aza-7-cyclohexylhept-1-yl group in which the nitrogen is acylated by a (cyclohexylamino)carbonyl group.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-((4-(2-(1-Cyclohexylbutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionic acid	ChEBI
2-(4-(2-(1-(4-Cyclohexylbutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionic acid	ChEBI
2-(4-(2-(1-(Cyclohexanebutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionic acid	ChEBI
2-({4-{2-{{(cyclohexylamino)carbonyl}(4-cyclohexylbutyl)amino}ethyl}phenyl}thio)-2-methylpropanoic acid	ChEBI
2-[[4-[2-[[(Cyclohexylamino)carbonyl](4-cyclohexylbutyl)amino]ethyl]phenyl]thio]-2-methylpropanoic acid	ChEBI
GW-7647	ChEBI
GW7647	ChEBI
2-((4-(2-(1-Cyclohexylbutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionate	Generator
2-(4-(2-(1-(4-Cyclohexylbutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionate	Generator
2-(4-(2-(1-(Cyclohexanebutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionate	Generator
2-({4-{2-{{(cyclohexylamino)carbonyl}(4-cyclohexylbutyl)amino}ethyl}phenyl}thio)-2-methylpropanoate	Generator
2-[[4-[2-[[(Cyclohexylamino)carbonyl](4-cyclohexylbutyl)amino]ethyl]phenyl]thio]-2-methylpropanoate	Generator

Chemical Formula

C₂₉H₄₆N₂O₃S

Average Molecular Weight

502.76

Monoisotopic Molecular Weight

502.322914523

IUPAC Name

2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid

Traditional Name

2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid

CAS Registry Number

265129-71-3

SMILES

CC(C)(SC1=CC=C(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)

InChI Key

PKNYXWMTHFMHKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
Thiophenol ether
Alkylarylthioether
Monocyclic benzene moiety
Benzenoid
Carbonic acid derivative
Urea
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfenyl compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

ureas (CHEBI:70778 )
monocarboxylic acid (CHEBI:70778 )
aryl sulfide (CHEBI:70778 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.2e-05 g/L	ALOGPS
logP	7.09	ALOGPS
logP	7.29	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.64 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	146.04 m³·mol⁻¹	ChemAxon
Polarizability	60.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C15622

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3392731

PDB ID

Not Available

ChEBI ID

70778

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid (CFc000232520)

MOL for CFc000232520 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

3D MOL for CFc000232520 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

3D SDF for CFc000232520 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

3D-SDF for CFc000232520 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

PDB for CFc000232520 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

3D PDB for CFc000232520 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

SMILES for CFc000232520 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

INCHI for CFc000232520 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

Structure for CFc000232520 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

3D Structure for CFc000232520 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)