ContaminantDB: Itasetron

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:42:33 UTC

Update Date

2016-11-09 01:16:07 UTC

Accession Number

CHEM020023

Identification

Common Name

Itasetron

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-N-[(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-1,3-benzodiazole-1-carboximidate	Generator
U-98079a	ChEMBL
Dau6215CL	ChEMBL
2-Hydroxy-N-[(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-benzodiazole-1-carboximidate	Generator

Chemical Formula

C₁₆H₂₀N₄O₂

Average Molecular Mass

300.362 g/mol

Monoisotopic Mass

300.159 g/mol

CAS Registry Number

123258-84-4

IUPAC Name

2-hydroxy-N-[(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-1,3-benzodiazole-1-carboximidic acid

Traditional Name

2-hydroxy-N-[(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-benzodiazole-1-carboximidic acid

SMILES

[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)N=C(O)N1C(O)=NC3=CC=CC=C13)N2C

InChI Identifier

InChI=1S/C16H20N4O2/c1-19-11-6-7-12(19)9-10(8-11)17-15(21)20-14-5-3-2-4-13(14)18-16(20)22/h2-5,10-12H,6-9H2,1H3,(H,17,21)(H,18,22)/t10-,11+,12-

InChI Key

RWXRJSRJIITQAK-ZSBIGDGJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Tropane alkaloids

Sub Class

Not Available

Direct Parent

Tropane alkaloids

Alternative Parents

Substituents

Benzimidazole
Tropane alkaloid
Imidazole-1-carbonyl group
N-substituted imidazole
Piperidine
Benzenoid
N-alkylpyrrolidine
Azole
Imidazole
Heteroaromatic compound
Pyrrolidine
Carbonic acid derivative
Tertiary amine
Tertiary aliphatic amine
Urea
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
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	1.06 g/L	ALOGPS
logP	1.95	ALOGPS
logP	1.91	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.49	ChemAxon
pKa (Strongest Basic)	9.46	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	73.88 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	82.42 m³·mol⁻¹	ChemAxon
Polarizability	31.83 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	splash10-000i-0903000000-2c3d5beab7ca50174a90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-6dbddf89422dc60e6bcd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-2900000000-f7113c7b7b5fe81dba99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-0960000000-a055421093cda93517db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-0940000000-eba5362a2dccdcad962d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lu-2900000000-4f6936cb3e72e10b18b3	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

Not Available

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

Not Available

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

Itasetron (CHEM020023)

Structure for CHEM020023: Itasetron