ContaminantDB: Amsacrine hydrochloride

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 04:23:27 UTC

Update Date

2016-11-09 01:15:36 UTC

Accession Number

CHEM017480

Identification

Common Name

Amsacrine hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Meta-amsa	MeSH
Amsacrine	MeSH
Meta amsa	MeSH
Amsidine	MeSH
Cain's acridine	MeSH
AMSA p D	MeSH
AMSA p-D	MeSH
AMSA	MeSH
Amsidyl	MeSH
AMSA PD	MeSH
m-AMSA	MeSH
Cain acridine	MeSH
Amsacrina	MeSH
Cains acridine	MeSH
Amsacrine HCL	ChEMBL
N-{4-[(9,10-dihydroacridin-9-ylidene)amino]-3-methoxyphenyl}methanesulphonamide hydrochloride	Generator

Chemical Formula

C₂₁H₂₀ClN₃O₃S

Average Molecular Mass

429.920 g/mol

Monoisotopic Mass

429.091 g/mol

CAS Registry Number

54301-15-4

IUPAC Name

N-{4-[(acridin-9-yl)amino]-3-methoxyphenyl}methanesulfonamide hydrochloride

Traditional Name

amsacrine hydrochloride

SMILES

Cl.COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1

InChI Identifier

InChI=1S/C21H19N3O3S.ClH/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21;/h3-13,24H,1-2H3,(H,22,23);1H

InChI Key

WDISRLXRMMTXEV-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
Aminoquinoline
4-aminoquinoline
Sulfanilide
Methoxyaniline
Aminophenyl ether
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Aniline or substituted anilines
Aminopyridine
Alkyl aryl ether
Monocyclic benzene moiety
Organic sulfonic acid amide
Organosulfonic acid amide
Benzenoid
Pyridine
Organic sulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Organosulfonic acid or derivatives
Azacycle
Ether
Secondary amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Hydrochloride
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0032 g/L	ALOGPS
logP	4.66	ALOGPS
logP	3.16	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.82	ChemAxon
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.69 m³·mol⁻¹	ChemAxon
Polarizability	41.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000900000-6c0c45a0ff796ac0462f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000900000-6c0c45a0ff796ac0462f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000900000-6c0c45a0ff796ac0462f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-6493c0ea4a81c778b49b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-6493c0ea4a81c778b49b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0000900000-6493c0ea4a81c778b49b	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT002302

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

148673

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Amsacrine hydrochloride (CHEM017480)

Structure for CHEM017480: Amsacrine hydrochloride