ContaminantDB: Spiroxatrine

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:03:35 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018196

Identification

Common Name

Spiroxatrine

Class

Small Molecule

Description

Spiroxatrine is a drug which acts as a selective antagonist at both the 5-HT1A receptor and the α2C adrenergic receptor. It is an analog of spiperone and also has some dopamine antagonist effects.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
8-(1,4-Benzodioxan-2-ylmethyl)-1-phenyl-1,3,8-triazaspiro(4,5)-decan-4-one	MeSH
R-5188SPiroxamide	ChEMBL

Chemical Formula

C₂₂H₂₅N₃O₃

Average Molecular Mass

379.460 g/mol

Monoisotopic Mass

379.190 g/mol

CAS Registry Number

1054-88-2

IUPAC Name

8-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-4-ol

Traditional Name

spiroxatrine

SMILES

OC1=NCN(C2=CC=CC=C2)C11CCN(CC2COC3=CC=CC=C3O2)CC1

InChI Identifier

InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)

InChI Key

JVGBTTIJPBFLTE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Phenylimidazolidines

Alternative Parents

Substituents

Phenylimidazolidine
Alpha-amino acid or derivatives
Azaspirodecane
Benzo-1,4-dioxane
Benzodioxane
Dialkylarylamine
Aniline or substituted anilines
Alkyl aryl ether
Monocyclic benzene moiety
Imidazolidinone
Para-dioxin
Piperidine
Benzenoid
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Lactam
Carboxamide group
Oxacycle
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Amine
Hydrocarbon derivative
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	0.26 g/L	ALOGPS
logP	2.63	ALOGPS
logP	0.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	106.86 m³·mol⁻¹	ChemAxon
Polarizability	40.97 Å³	ChemAxon
Number of Rings	5	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-1019000000-4b492eac6ee86159801a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-1495000000-6dbe84fc0f959012c248	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0036-9230000000-df0c0a86f92f4a8d6445	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0029000000-da10cb905e75d387d080	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00c0-0289000000-38ca9ee2fce505657ad9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9440000000-0fffa5008c8f98e1e86f	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

Spiroxatrine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5268

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

Spiroxatrine (CHEM018196)

Structure for CHEM018196: Spiroxatrine