CAS 27469-53-0|Almitrine|Doxil|Almitrine dimesylate|Almitrine mesylate|Almitrine bismesylate|almitrine|Vectarion|Duxil|6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-2-N,4-N-bis(prop-2-en-1-yl)-1,3...

General Information

Structure

Molecular Formula

C₂₆H₂₉F₂N₇

Molecular Mass

477.5521664

Exact Mass

477.2452504

Charge

InChI

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)

InChIKey

OBDOVFRMEYHSQB-UHFFFAOYSA-N

Canonic Smiles

C=CCNc1nc(nc(n1)NCC=C)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F

Isomeric Smiles

Fc1ccc(C(N2CCN(CC2)c2nc(nc(n2)NCC=C)NCC=C)c2ccc(F)cc2)cc1

Calculated Properties

JChem

Acid pKa

14.271289

H Acceptors

H Donor

LogD (pH = 5.5)

3.8133168

LogD (pH = 7.4)

5.6966276

Log P

6.0494266

Molar Refractivity

140.8795

Polarizability

50.13021

Polar Surface Area

69.21

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

4.9

LOG S

-4.52

Solubility (Water)

1.44e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

AlmitrineAlmitrine dimesylateAlmitrine bismesylateAlmitrine mesylate

Brand Name

DoxilDuxilVectarion

IUPAC Traditional name

almitrine

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

27469-53-0

PubChem SID

46505517160964698

PubChem CID

33887

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

DrugBank

DB01430

Drug Groups

approved

Description

A respiratory stimulant that enhances respiration by acting as an agonist of peripheral chemoreceptors located on the carotid bodies. The drug increases arterial oxygen tension while decreasing arterial carbon dioxide tension in patients with chronic obstructive pulmonary disease. It may also prove useful in the treatment of nocturnal oxygen desaturation without impairing the quality of sleep. [PubChem]

Indication

For the treatment of chronic obstructive pulmonary disease.

Pharmacology

Almitrine is a respiratory stimulant that enhances respiration by acting as an agonist of peripheral chemoreceptors located on the carotid bodies. The drug increases arterial oxygen tension while decreasing arterial carbon dioxide tension in patients with chronic obstructive pulmonary disease. It may also prove useful in the treatment of nocturnal oxygen desaturation without impairing the quality of sleep.

Affected Organisms

Humans and other mammals

External Links

• [Wikipedia]

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay