ContaminantDB: Almitrine

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:27:43 UTC

Update Date

2016-11-09 01:17:28 UTC

Accession Number

CHEM022310

Identification

Common Name

Almitrine

Class

Small Molecule

Description

Almitrine is a respiratory stimulant that enhances respiration by acting as an agonist of peripheral chemoreceptors located on the carotid bodies. It is used in the treatment of chronic obstructive pulmonary disease. It is also reported to have a potentially beneficial effect in treating the noctural oxygen desaturation without impairing the quality of sleep.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-S-triazine	ChEBI
Almitrina	ChEBI
Almitrinum	ChEBI
Almitrine bismesylate	HMDB
Almitrine dimesylate	HMDB
Servier brand OF almitrine dimesilate	HMDB
Almitrine bis(methanesulfonate)	HMDB
Vectarion	HMDB
Euthérapie brand OF almitrine dimesilate	HMDB
Monomesylate, almitrine	HMDB
Almitrine monomesylate	HMDB

Chemical Formula

C₂₆H₂₉F₂N₇

Average Molecular Mass

477.552 g/mol

Monoisotopic Mass

477.245 g/mol

CAS Registry Number

27469-53-0

IUPAC Name

6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-N2,N4-bis(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine

Traditional Name

almitrine

SMILES

FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)

InChI Key

OBDOVFRMEYHSQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
N-arylpiperazine
Dialkylarylamine
Amino-1,3,5-triazine
Aminotriazine
Halobenzene
Fluorobenzene
Secondary aliphatic/aromatic amine
Aralkylamine
N-aliphatic s-triazine
N-alkylpiperazine
Aryl fluoride
Piperazine
Aryl halide
1,4-diazinane
Triazine
1,3,5-triazine
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Secondary amine
Organopnictogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organonitrogen compound
Organofluoride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

triamino-1,3,5-triazine (CHEBI:53778 )
piperazines (CHEBI:53778 )

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	0.014 g/L	ALOGPS
logP	4.9	ALOGPS
logP	6.05	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	7.49	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.21 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	140.88 m³·mol⁻¹	ChemAxon
Polarizability	51.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-0096200000-41257a678ccba5a72f46	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1000900000-be1c41fd8c662996a030	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-8011900000-5e85f712e4187bd2fd83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9225000000-d21bf327498d2000746a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1000900000-e3e136edc21c164d0882	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0550-5114900000-d3711393e650233f9007	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-4749100000-4ac637bcab2b8a98bc75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000900000-11d22de4e97087d1fcb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0010900000-6da6380e9d3d9932fdf1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0191000000-517afe0139803fe56ae1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-fd80bb6e613003d0b81e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00os-1102900000-bb418b0606dbb4011cea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0w4m-4469700000-ed9a7153ae99932369a3	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

DB01430

HMDB ID

HMDB0015499

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

Chemspider ID

ChEBI ID

PubChem Compound ID

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

Almitrine (CHEM022310)

Structure for CHEM022310: Almitrine