ChemFOnt: Showing chemical card for 10-Propargyl-5,8-dideazafolic acid (CFc000223811)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:46 UTC

Chemfont ID

CFc000223811

Molecule Identification

Common Name

10-Propargyl-5,8-dideazafolic acid

Definition

10-Propargyl-5,8-dideazafolic acid 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 10-Propargyl-5,8-dideazafolic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10-Propargyl-5,8-dideazafolate	Generator
2-[(4-{[(4-hydroxy-2-imino-1,2-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}phenyl)formamido]pentanedioate	HMDB

Chemical Formula

C₂₄H₂₃N₅O₆

Average Molecular Weight

477.477

Monoisotopic Molecular Weight

477.164833481

IUPAC Name

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

Traditional Name

2-[(4-{[(2-amino-4-oxo-1H-quinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}phenyl)formamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)C2=C(N1)C=CC(CN(CC#C)C1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O)=C2

InChI Identifier

InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)

InChI Key

LTKHPMDRMUCUEB-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
N-acyl-alpha-amino acid
Hippuric acid or derivatives
Hippuric acid
N-acyl-alpha amino acid or derivatives
Quinazolinamine
Diazanaphthalene
Aminobenzamide
Aminobenzoic acid or derivatives
Quinazoline
Benzamide
Benzoic acid or derivatives
Tertiary aliphatic/aromatic amine
Benzoyl
Aniline or substituted anilines
Dialkylarylamine
Pyrimidone
Aralkylamine
Aminopyrimidine
Benzenoid
Pyrimidine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Secondary carboxylic acid amide
Tertiary amine
Carboxamide group
Amino acid
Acetylide
Azacycle
Organoheterocyclic compound
Carboxylic acid
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen 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	0.02 g/L	ALOGPS
logP	1.22	ALOGPS
logP	1.84	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	0.53	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	174.42 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	127.72 m³·mol⁻¹	ChemAxon
Polarizability	48.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0244275

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1362

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1405

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 10-Propargyl-5,8-dideazafolic acid (CFc000223811)

MOL for CFc000223811 (10-Propargyl-5,8-dideazafolic acid)

3D MOL for CFc000223811 (10-Propargyl-5,8-dideazafolic acid)

3D SDF for CFc000223811 (10-Propargyl-5,8-dideazafolic acid)

3D-SDF for CFc000223811 (10-Propargyl-5,8-dideazafolic acid)

PDB for CFc000223811 (10-Propargyl-5,8-dideazafolic acid)

3D PDB for CFc000223811 (10-Propargyl-5,8-dideazafolic acid)

SMILES for CFc000223811 (10-Propargyl-5,8-dideazafolic acid)

INCHI for CFc000223811 (10-Propargyl-5,8-dideazafolic acid)

Structure for CFc000223811 (10-Propargyl-5,8-dideazafolic acid)

3D Structure for CFc000223811 (10-Propargyl-5,8-dideazafolic acid)