ChemFOnt: Showing chemical card for (4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid (CFc000234447)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:19 UTC

Chemfont ID

CFc000234447

Molecule Identification

Common Name

(4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid

Definition

ACT-333679, also known as act 333679 or MRE 269, belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. ACT-333679 is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on ACT-333679.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
ACT 333679	ChEBI
ACT333679	ChEBI
MRE 269	ChEBI
MRE-269	ChEBI
MRE269	ChEBI
(4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetate	Generator

Chemical Formula

C₂₅H₂₉N₃O₃

Average Molecular Weight

419.525

Monoisotopic Molecular Weight

419.220891806

IUPAC Name

2-{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}acetic acid

Traditional Name

{4-[(5,6-diphenylpyrazin-2-yl)(isopropyl)amino]butoxy}acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)N(CCCCOCC(O)=O)C1=CN=C(C2=CC=CC=C2)C(=N1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)

InChI Key

OJQMKCBWYCWFPU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Aminopyrazine
Monocyclic benzene moiety
Pyrazine
Benzenoid
Imidolactam
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.017 g/L	ALOGPS
logP	4.66	ALOGPS
logP	5.09	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	1.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.55 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	121.82 m³·mol⁻¹	ChemAxon
Polarizability	48.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0254922

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8107521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

90848

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid (CFc000234447)

MOL for CFc000234447 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

3D MOL for CFc000234447 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

3D SDF for CFc000234447 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

3D-SDF for CFc000234447 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

PDB for CFc000234447 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

3D PDB for CFc000234447 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

SMILES for CFc000234447 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

INCHI for CFc000234447 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

Structure for CFc000234447 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)

3D Structure for CFc000234447 ((4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid)