ChemFOnt: Showing chemical card for 2-[[4-[(2-Amino-1-methyl-4-oxo-2,3-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (CFc000237336)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:36 UTC

Chemfont ID

CFc000237336

Molecule Identification

Common Name

2-[[4-[(2-Amino-1-methyl-4-oxo-2,3-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

Definition

SCHEMBL246361 belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on SCHEMBL246361.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[[4-[(2-Amino-1-methyl-4-oxo-2,3-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate	Generator
2-[(4-{[(2-amino-4-hydroxy-1-methyl-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate	Generator

Chemical Formula

C₂₀H₂₃N₇O₆

Average Molecular Weight

457.447

Monoisotopic Molecular Weight

457.170981489

IUPAC Name

2-[(4-{[(2-amino-1-methyl-4-oxo-1,2,3,4-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

Traditional Name

2-[(4-{[(2-amino-1-methyl-4-oxo-2,3-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

CN1C(N)NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)=CN=C12

InChI Identifier

InChI=1S/C20H23N7O6/c1-27-16-15(18(31)26-20(27)21)24-12(9-23-16)8-22-11-4-2-10(3-5-11)17(30)25-13(19(32)33)6-7-14(28)29/h2-5,9,13,20,22H,6-8,21H2,1H3,(H,25,30)(H,26,31)(H,28,29)(H,32,33)

InChI Key

HFOZNJRVGYPELC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Hippuric acid or derivatives
Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Pterin
Aminobenzamide
Aminobenzoic acid or derivatives
Pteridine
Benzamide
Benzoic acid or derivatives
2-heteroaryl carboxamide
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Dialkylarylamine
Secondary aliphatic/aromatic amine
Aralkylamine
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Imidolactam
Pyrazine
Heteroaromatic compound
Vinylogous amide
Orthocarboxylic acid derivative
Ortho amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Amino acid
Tertiary amine
Secondary amine
Azacycle
Carboxylic acid
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Amine
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary amine
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	0.24 g/L	ALOGPS
logP	-0.98	ALOGPS
logP	-3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	5.58	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	199.87 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115.94 m³·mol⁻¹	ChemAxon
Polarizability	46.37 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

HMDB0257812

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66631903

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[[4-[(2-Amino-1-methyl-4-oxo-2,3-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (CFc000237336)

MOL for CFc000237336 (2-[[4-[(2-Amino-1-methyl-4-oxo-2,3-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid)

3D MOL for CFc000237336 (2-[[4-[(2-Amino-1-methyl-4-oxo-2,3-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid)

3D SDF for CFc000237336 (2-[[4-[(2-Amino-1-methyl-4-oxo-2,3-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid)

3D-SDF for CFc000237336 (2-[[4-[(2-Amino-1-methyl-4-oxo-2,3-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid)

PDB for CFc000237336 (2-[[4-[(2-Amino-1-methyl-4-oxo-2,3-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid)

3D PDB for CFc000237336 (2-[[4-[(2-Amino-1-methyl-4-oxo-2,3-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid)

SMILES for CFc000237336 (2-[[4-[(2-Amino-1-methyl-4-oxo-2,3-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid)

INCHI for CFc000237336 (2-[[4-[(2-Amino-1-methyl-4-oxo-2,3-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid)

Structure for CFc000237336 (2-[[4-[(2-Amino-1-methyl-4-oxo-2,3-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid)

3D Structure for CFc000237336 (2-[[4-[(2-Amino-1-methyl-4-oxo-2,3-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid)