Alcaftadine

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Alcaftadine are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Alcaftadine?

The molecule Alcaftadine presents a molecular formula of C19H21N3O and its IUPAC name is 11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde.

Alcaftadine (trade names Lastacaft and Alomide) is a histamine antagonist of the histamine H1 receptor. It is an antihistamine used to treat allergic conjunctivitis. It is a clear, colorless solution..

Alcaftadine is an antihistamine that works by blocking histamine receptors. Histamine is a substance produced by the body during an allergic reaction. It is responsible for the symptoms of an allergic reaction, such as watery eyes, runny nose, and itching..

Alcaftadine is used to treat allergic conjunctivitis. Allergic conjunctivitis is an inflammation of the eye that occurs when the eye comes into contact with an allergen, such as pollen, dust, or animal dander..

Alcaftadine exists as an eye drop. It is usually used once or twice a day. Follow the directions on your prescription label carefully, and ask your doctor or pharmacist to explain any part you do not understand. Use alcaftadine exactly as directed. Do not use more or less of it or use it more often than prescribed by your doctor..

To use the eye drops:.

Tilt your head back and drop the medicine into the pocket made by the lower eyelid..

Gently press your finger to the inside corner of the eye (near the nose) for about 1 minute to keep the liquid from draining into your tear duct..

If you are using more than one drop in the same eye, wait at least 5 minutes before using the second drop..

Do not touch the tip of the eye dropper or place it directly on your eye. A contaminated dropper can infect your eye, which could lead to serious vision problems..

Do not use the eye drops if the liquid has changed colors or has particles in it. Call your doctor for a new prescription..

Store alcaftadine eye drops at room temperature, away from light and moisture. Do not freeze. Keep the bottle tightly closed when not in use..

Do not use alcaftadine if it has been longer than 4 weeks since you first opened the bottle..

3D structure

Cartesian coordinates

Geometry of Alcaftadine in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Alcaftadine MWTBKTRZPHJQLH-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Alcaftadine

 

Molecule descriptors

 
IUPAC name11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde
InChI codeInChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3
InChI KeyMWTBKTRZPHJQLH-UHFFFAOYSA-N
SMILESCN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • (Unlabelled)Alcaftadine-13C-D3
  • 11-(1-METHYLPIPERIDIN-4-YLIDENE)-6,11-DIHYDRO-5H-IMIDAZOLO(2,1-B)(3)BENZAZEPINE-3-CARBALDEHYDE
  • 11-(1-Methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[d]imidazo[1,2-a]azepine-3-carbaldehyde
  • 11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde
  • 11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,3-b][3]benzazepine-3-carbaldehyde
  • 11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine-3-carbaldehyde
  • 147084-10-4
  • 2-(1-Methylpiperidin-4-ylidene)-4,7-diazatricyclo[8.4.0.0(3,7)]tetradeca- 1(14),3,5,10,12-pentaene-6-carbaldehyde
  • 2-(1-methylpiperidin-4-ylidene)-4,7-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3,5,10,12-pentaene-6-carbaldehyde
  • 4-(1-METHYL-PIPERIDIN-4-YLIDENE)-9,10-DIHYDRO-4H-3,10A-DIAZA-BENZO(F)AZULENE-1-CARBALDEHYDE
  • 5H-IMIDAZO(2,1-B)(3)BENZAZEPINE-3-CARBOXALDEHYDE, 6,11-DIHYDRO-11-(1-METHYL-4-PIPERIDINYLIDENE)-
  • 5H-Imidazo(2,1-b)(3)benzazepine-3-carboxaldehyde, 6,11-dihydro-11-(1-methyl-4- piperidinylidene)-
  • 5H-Imidazo[2,1-b][3]benzazepine-3-carboxaldehyde, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-
  • 5H-Imidazo[2,1-b][3]benzazepine-3-carboxaldehyde,6,11-dihydro-11-(1-methyl-4-piperidinylidene)-
  • 7Z8O94ECSX
  • A16393
  • AC-28019
  • AM84429
  • AS-56303
  • Alcaftadine
  • Alcaftadine (JAN/USAN/INN)
  • BCP04261
  • BCP0726000082
  • BCP9000269
  • CCG-267551
  • D06552
  • DB-063693
  • DB06766
  • FT-0661472
  • GTPL7587
  • HMS3885B12
  • HY-17039
  • Lastacaft
  • MFCD09954106
  • NCGC00390732-04
  • Q4712900
  • R 89674
  • R-89674
  • R89674
  • alcaftadina
  • alcaftadinum
  • s4625

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC11726211
  • UNII-7Z8O94ECSX
  • AKOS025402002
  • DTXSID80598455
  • CHEMBL1201747
  • CHEBI:71023
  • SCHEMBL1602418

Physico-Chemical properties

IUPAC name11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde
Molecular formulaC19H21N3O
Molecular weight307.39
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity95.04
LogP2.7
Topological polar surface area38.1

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.