ChemFOnt: Showing chemical card for (-)-3-(4-(2-(Phenoxazin-10-yl)ethoxy)phenyl)-2-ethoxypropanoic acid (CFc000222449)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:14 UTC

Chemfont ID

CFc000222449

Molecule Identification

Common Name

(-)-3-(4-(2-(Phenoxazin-10-yl)ethoxy)phenyl)-2-ethoxypropanoic acid

Definition

(-)-3-(4-(2-(Phenoxazin-10-yl)ethoxy)phenyl)-2-ethoxypropanoic acid, also known as ragaglitazar or 2-ethoxy-3-{4-[2-(10H-phenoxazin-10-yl)ethoxy]phenyl}propanoate, belongs to the class of organic compounds known as n-substituted phenoxazines. These are phenoxyazines where the nitrogen atom is linked to an atom other than the hydrogen atom. Based on a literature review very few articles have been published on (-)-3-(4-(2-(Phenoxazin-10-yl)ethoxy)phenyl)-2-ethoxypropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(-)-3-(4-(2-(Phenoxazin-10-yl)ethoxy)phenyl)-2-ethoxypropanoate	Generator
2-Ethoxy-3-{4-[2-(10H-phenoxazin-10-yl)ethoxy]phenyl}propanoate	HMDB
(-)3-(4-(2-(Phenoxazin-10-yl)ethoxy)phenyl)-2-ethoxypropanoic acid	HMDB
Ragaglitazar	HMDB
(-) DRF 2725	HMDB

Chemical Formula

C₂₅H₂₅NO₅

Average Molecular Weight

419.477

Monoisotopic Molecular Weight

419.173272909

IUPAC Name

2-ethoxy-3-{4-[2-(10H-phenoxazin-10-yl)ethoxy]phenyl}propanoic acid

Traditional Name

2-ethoxy-3-{4-[2-(phenoxazin-10-yl)ethoxy]phenyl}propanoic acid

CAS Registry Number

Not Available

SMILES

CCOC(CC1=CC=C(OCCN2C3=CC=CC=C3OC3=CC=CC=C23)C=C1)C(O)=O

InChI Identifier

InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)

InChI Key

WMUIIGVAWPWQAW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-substituted phenoxazines. These are phenoxyazines where the nitrogen atom is linked to an atom other than the hydrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Phenoxazines

Direct Parent

N-substituted phenoxazines

Alternative Parents

Substituents

N-substituted phenoxazine
Alkyldiarylamine
Diaryl ether
3-phenylpropanoic-acid
Phenoxy compound
Phenol ether
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Amino acid
Tertiary amine
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organic oxide
Organic oxygen compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.0098 g/L	ALOGPS
logP	4.77	ALOGPS
logP	5.02	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.23 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	117.08 m³·mol⁻¹	ChemAxon
Polarizability	44.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0242198

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3821418

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4630913

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (-)-3-(4-(2-(Phenoxazin-10-yl)ethoxy)phenyl)-2-ethoxypropanoic acid (CFc000222449)

MOL for CFc000222449 ((-)-3-(4-(2-(Phenoxazin-10-yl)ethoxy)phenyl)-2-ethoxypropanoic acid)

3D MOL for CFc000222449 ((-)-3-(4-(2-(Phenoxazin-10-yl)ethoxy)phenyl)-2-ethoxypropanoic acid)

3D SDF for CFc000222449 ((-)-3-(4-(2-(Phenoxazin-10-yl)ethoxy)phenyl)-2-ethoxypropanoic acid)

3D-SDF for CFc000222449 ((-)-3-(4-(2-(Phenoxazin-10-yl)ethoxy)phenyl)-2-ethoxypropanoic acid)

PDB for CFc000222449 ((-)-3-(4-(2-(Phenoxazin-10-yl)ethoxy)phenyl)-2-ethoxypropanoic acid)

3D PDB for CFc000222449 ((-)-3-(4-(2-(Phenoxazin-10-yl)ethoxy)phenyl)-2-ethoxypropanoic acid)

SMILES for CFc000222449 ((-)-3-(4-(2-(Phenoxazin-10-yl)ethoxy)phenyl)-2-ethoxypropanoic acid)

INCHI for CFc000222449 ((-)-3-(4-(2-(Phenoxazin-10-yl)ethoxy)phenyl)-2-ethoxypropanoic acid)

Structure for CFc000222449 ((-)-3-(4-(2-(Phenoxazin-10-yl)ethoxy)phenyl)-2-ethoxypropanoic acid)

3D Structure for CFc000222449 ((-)-3-(4-(2-(Phenoxazin-10-yl)ethoxy)phenyl)-2-ethoxypropanoic acid)