ChemFOnt: Showing chemical card for 2-[(Acridin-9-ylamino)methyl]-4-[bis(2-chloroethyl)amino]butanoic acid (CFc000234892)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:08 UTC

Chemfont ID

CFc000234892

Molecule Identification

Common Name

2-[(Acridin-9-ylamino)methyl]-4-[bis(2-chloroethyl)amino]butanoic acid

Definition

4-[bis(2-chloroethyl)amino]-2-{[(9,10-dihydroacridin-9-ylidene)amino]methyl}butanoic acid belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring. Based on a literature review very few articles have been published on 4-[bis(2-chloroethyl)amino]-2-{[(9,10-dihydroacridin-9-ylidene)amino]methyl}butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[Bis(2-chloroethyl)amino]-2-{[(9,10-dihydroacridin-9-ylidene)amino]methyl}butanoate	Generator
2-[(Acridin-9-ylamino)methyl]-4-[bis(2-chloroethyl)amino]butanoate	Generator

Chemical Formula

C₂₂H₂₅Cl₂N₃O₂

Average Molecular Weight

434.36

Monoisotopic Molecular Weight

433.1323825

IUPAC Name

2-{[(acridin-9-yl)amino]methyl}-4-[bis(2-chloroethyl)amino]butanoic acid

Traditional Name

2-[(acridin-9-ylamino)methyl]-4-[bis(2-chloroethyl)amino]butanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CCN(CCCl)CCCl)CNC1=C2C=CC=CC2=NC2=CC=CC=C12

InChI Identifier

InChI=1S/C22H25Cl2N3O2/c23-10-13-27(14-11-24)12-9-16(22(28)29)15-25-21-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)21/h1-8,16H,9-15H2,(H,25,26)(H,28,29)

InChI Key

OMUXYPGBWJDKNS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridines

Alternative Parents

Substituents

Acridine
4-aminoquinoline
Beta amino acid or derivatives
Aminoquinoline
Nitrogen mustard
Amino fatty acid
Aminopyridine
Secondary aliphatic/aromatic amine
Pyridine
Benzenoid
Fatty acyl
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Amino acid
Secondary amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Alkyl halide
Alkyl chloride
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	0.0049 g/L	ALOGPS
logP	4.51	ALOGPS
logP	2.3	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.54	ChemAxon
pKa (Strongest Basic)	9.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.46 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	118.55 m³·mol⁻¹	ChemAxon
Polarizability	46.2 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

HMDB0255367

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

91371460

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(Acridin-9-ylamino)methyl]-4-[bis(2-chloroethyl)amino]butanoic acid (CFc000234892)

MOL for CFc000234892 (2-[(Acridin-9-ylamino)methyl]-4-[bis(2-chloroethyl)amino]butanoic acid)

3D MOL for CFc000234892 (2-[(Acridin-9-ylamino)methyl]-4-[bis(2-chloroethyl)amino]butanoic acid)

3D SDF for CFc000234892 (2-[(Acridin-9-ylamino)methyl]-4-[bis(2-chloroethyl)amino]butanoic acid)

3D-SDF for CFc000234892 (2-[(Acridin-9-ylamino)methyl]-4-[bis(2-chloroethyl)amino]butanoic acid)

PDB for CFc000234892 (2-[(Acridin-9-ylamino)methyl]-4-[bis(2-chloroethyl)amino]butanoic acid)

3D PDB for CFc000234892 (2-[(Acridin-9-ylamino)methyl]-4-[bis(2-chloroethyl)amino]butanoic acid)

SMILES for CFc000234892 (2-[(Acridin-9-ylamino)methyl]-4-[bis(2-chloroethyl)amino]butanoic acid)

INCHI for CFc000234892 (2-[(Acridin-9-ylamino)methyl]-4-[bis(2-chloroethyl)amino]butanoic acid)

Structure for CFc000234892 (2-[(Acridin-9-ylamino)methyl]-4-[bis(2-chloroethyl)amino]butanoic acid)

3D Structure for CFc000234892 (2-[(Acridin-9-ylamino)methyl]-4-[bis(2-chloroethyl)amino]butanoic acid)