ChemFOnt: Showing chemical card for S)-2-(5(((1,2-Dihydro-3-methyl-1-oxobenzo(F)quinazolin-9-YL)methyl)amino)1-oxo-2-isoindolinyl)glutaric acid (CFc000224112)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:19 UTC

Chemfont ID

CFc000224112

Molecule Identification

Common Name

S)-2-(5(((1,2-Dihydro-3-methyl-1-oxobenzo(F)quinazolin-9-YL)methyl)amino)1-oxo-2-isoindolinyl)glutaric acid

Definition

2-{5-[({1-hydroxy-3-methylbenzo[f]quinazolin-9-yl}methyl)amino]-1-oxo-2,3-dihydro-1H-isoindol-2-yl}pentanedioic 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 2-{5-[({1-hydroxy-3-methylbenzo[f]quinazolin-9-yl}methyl)amino]-1-oxo-2,3-dihydro-1H-isoindol-2-yl}pentanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{5-[({1-hydroxy-3-methylbenzo[F]quinazolin-9-yl}methyl)amino]-1-oxo-2,3-dihydro-1H-isoindol-2-yl}pentanedioate	Generator
S)-2-(5(((1,2-Dihydro-3-methyl-1-oxobenzo(F)quinazolin-9-yl)methyl)amino)1-oxo-2-isoindolinyl)glutarate	Generator

Chemical Formula

C₂₇H₂₄N₄O₆

Average Molecular Weight

500.511

Monoisotopic Molecular Weight

500.169584509

IUPAC Name

2-{5-[({3-methyl-1-oxo-1H,2H-benzo[f]quinazolin-9-yl}methyl)amino]-1-oxo-2,3-dihydro-1H-isoindol-2-yl}pentanedioic acid

Traditional Name

2-{5-[({3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl}methyl)amino]-1-oxo-3H-isoindol-2-yl}pentanedioic acid

CAS Registry Number

Not Available

SMILES

CC1=NC2=C(C(=O)N1)C1=C(C=CC(CNC3=CC4=C(C=C3)C(=O)N(C4)C(CCC(O)=O)C(O)=O)=C1)C=C2

InChI Identifier

InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)

InChI Key

BRVFNEZMTRVUGW-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
Indolyl carboxylic acid derivative
Diazanaphthalene
Isoindolone
Naphthalene
Quinazoline
Indole
Isoindoline
Isoindole
Isoindole or derivatives
Aralkylamine
Secondary aliphatic/aromatic amine
Pyrimidone
Benzenoid
Pyrimidine
Dicarboxylic acid or derivatives
Vinylogous amide
Tertiary carboxylic acid amide
Heteroaromatic compound
Amino acid
Lactam
Carboxamide group
Organoheterocyclic compound
Secondary amine
Azacycle
Carboxylic acid
Organic oxide
Carbonyl group
Organic nitrogen compound
Amine
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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	0.027 g/L	ALOGPS
logP	2.47	ALOGPS
logP	0.48	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	4.41	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	148.4 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	137.44 m³·mol⁻¹	ChemAxon
Polarizability	53.1 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0244576

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2398

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2493

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for S)-2-(5(((1,2-Dihydro-3-methyl-1-oxobenzo(F)quinazolin-9-YL)methyl)amino)1-oxo-2-isoindolinyl)glutaric acid (CFc000224112)

MOL for CFc000224112 (S)-2-(5(((1,2-Dihydro-3-methyl-1-oxobenzo(F)quinazolin-9-YL)methyl)amino)1-oxo-2-isoindolinyl)glutaric acid)

3D MOL for CFc000224112 (S)-2-(5(((1,2-Dihydro-3-methyl-1-oxobenzo(F)quinazolin-9-YL)methyl)amino)1-oxo-2-isoindolinyl)glutaric acid)

3D SDF for CFc000224112 (S)-2-(5(((1,2-Dihydro-3-methyl-1-oxobenzo(F)quinazolin-9-YL)methyl)amino)1-oxo-2-isoindolinyl)glutaric acid)

3D-SDF for CFc000224112 (S)-2-(5(((1,2-Dihydro-3-methyl-1-oxobenzo(F)quinazolin-9-YL)methyl)amino)1-oxo-2-isoindolinyl)glutaric acid)

PDB for CFc000224112 (S)-2-(5(((1,2-Dihydro-3-methyl-1-oxobenzo(F)quinazolin-9-YL)methyl)amino)1-oxo-2-isoindolinyl)glutaric acid)

3D PDB for CFc000224112 (S)-2-(5(((1,2-Dihydro-3-methyl-1-oxobenzo(F)quinazolin-9-YL)methyl)amino)1-oxo-2-isoindolinyl)glutaric acid)

SMILES for CFc000224112 (S)-2-(5(((1,2-Dihydro-3-methyl-1-oxobenzo(F)quinazolin-9-YL)methyl)amino)1-oxo-2-isoindolinyl)glutaric acid)

INCHI for CFc000224112 (S)-2-(5(((1,2-Dihydro-3-methyl-1-oxobenzo(F)quinazolin-9-YL)methyl)amino)1-oxo-2-isoindolinyl)glutaric acid)

Structure for CFc000224112 (S)-2-(5(((1,2-Dihydro-3-methyl-1-oxobenzo(F)quinazolin-9-YL)methyl)amino)1-oxo-2-isoindolinyl)glutaric acid)

3D Structure for CFc000224112 (S)-2-(5(((1,2-Dihydro-3-methyl-1-oxobenzo(F)quinazolin-9-YL)methyl)amino)1-oxo-2-isoindolinyl)glutaric acid)