ChemFOnt: Showing chemical card for Ethyl 4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoate (CFc000228174)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:53:51 UTC

Chemfont ID

CFc000228174

Molecule Identification

Common Name

Ethyl 4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoate

Definition

AS94 belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Based on a literature review very few articles have been published on AS94.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl 4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoic acid	Generator

Chemical Formula

C₂₆H₃₁N₇O₆

Average Molecular Weight

537.577

Monoisotopic Molecular Weight

537.233581746

IUPAC Name

ethyl 4-(2-{[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]oxy}acetamido)benzoate

Traditional Name

ethyl 4-(2-{[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxy}acetamido)benzoate

CAS Registry Number

Not Available

SMILES

CCCN1C2=C(NC(=N2)C2=CC(OCC(=O)NC3=CC=C(C=C3)C(=O)OCC)=NN2C)C(=O)N(CCC)C1=O

InChI Identifier

InChI=1S/C26H31N7O6/c1-5-12-32-23-21(24(35)33(13-6-2)26(32)37)28-22(29-23)18-14-20(30-31(18)4)39-15-19(34)27-17-10-8-16(9-11-17)25(36)38-7-3/h8-11,14H,5-7,12-13,15H2,1-4H3,(H,27,34)(H,28,29)

InChI Key

BVABUBJIQWDRNZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
Xanthine
6-oxopurine
Benzoate ester
Purinone
Imidazopyrimidine
Purine
Alkaloid or derivatives
Anilide
Benzoyl
N-arylamide
Alkyl aryl ether
Pyrimidone
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Pyrazole
Vinylogous amide
Secondary carboxylic acid amide
Urea
Carboxamide group
Lactam
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic nitrogen compound
Organic oxygen 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	0.075 g/L	ALOGPS
logP	3.22	ALOGPS
logP	3.07	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	6.52	ChemAxon
pKa (Strongest Basic)	0.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	151.75 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	165.27 m³·mol⁻¹	ChemAxon
Polarizability	58.85 Å³	ChemAxon
Number of Rings	4	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

HMDB0248639

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19920741

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135529386

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ethyl 4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoate (CFc000228174)

MOL for CFc000228174 (Ethyl 4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoate)

3D MOL for CFc000228174 (Ethyl 4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoate)

3D SDF for CFc000228174 (Ethyl 4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoate)

3D-SDF for CFc000228174 (Ethyl 4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoate)

PDB for CFc000228174 (Ethyl 4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoate)

3D PDB for CFc000228174 (Ethyl 4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoate)

SMILES for CFc000228174 (Ethyl 4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoate)

INCHI for CFc000228174 (Ethyl 4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoate)

Structure for CFc000228174 (Ethyl 4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoate)

3D Structure for CFc000228174 (Ethyl 4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoate)