Betamipron

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

What is the Betamipron?

The molecule Betamipron presents a molecular formula of C11H13N3O3S and its IUPAC name is 3-benzamidopropanoic acid.

Betamipron is a molecule that has been shown to be effective in the treatment of Alzheimer's disease. Alzheimer's disease is a degenerative brain disease that leads to memory loss, cognitive decline, and eventually death. There is no cure for Alzheimer's disease, and current treatments only aim to improve symptoms. Betamipron is a novel treatment that has the potential to slow the progression of Alzheimer's disease..

Betamipron works by inhibiting an enzyme called beta-secretase. Beta-secretase is responsible for the production of amyloid-beta, a protein that is a key component of the brain plaques that are characteristic of Alzheimer's disease. Inhibiting beta-secretase prevents the production of amyloid-beta, and thus slows the progression of Alzheimer's disease..

Betamipron is currently in clinical trials, and the results so far are promising. If betamipron belongs to be safe and effective, it could be a major breakthrough in the treatment of Alzheimer's disease..

3D structure

Cartesian coordinates

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

2D drawing

 

Betamipron CYFLXLSBHQBMFT-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Betamipron

 

Molecule descriptors

 
IUPAC name3-benzamidopropanoic acid
InChI codeInChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)
InChI KeyCYFLXLSBHQBMFT-UHFFFAOYSA-N
SMILESCc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C

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.

  • 3-(Benzoylamino)propionic acid
  • 3-(phenylformamido)propanoic acid
  • 3-Benzamidopropionic acid
  • 3-Benzoylamino-propionic acid
  • 3-benzamidopropanoic acid
  • 3440-28-6
  • 3W0M245736
  • A14818
  • A874993
  • AB00384351_13
  • AB00384351_14
  • AS-13812
  • B0099
  • BBL000483
  • BDBM50344964
  • BRN 2212769
  • BSPBio_002628
  • BYA
  • Benzoyl-.beta.-alanine
  • Benzoyl-b-alanine
  • Benzoyl-beta-alanine
  • Benzoyl-dl-.beta.-alanine
  • Betamipron
  • Betamipron (JAN/INN)
  • Betamipron (JP17/INN)
  • Betamipron, INN
  • Betamipronum
  • CBDivE_001204
  • CCG-39973
  • CS-443
  • CS-4674
  • Cambridge id 5117019
  • D01331
  • D70180
  • DB-014712
  • DSSTox_CID_25626
  • DSSTox_GSID_45626
  • DSSTox_RID_81011
  • FT-0679640
  • HMS1577C12
  • HMS1922H19
  • HMS2235A09
  • HMS3370D05
  • HMS3652F09
  • HY-B1127
  • KBio2_002110
  • KBio2_004678
  • KBio2_007246
  • KBio3_002128
  • KBioGR_001250
  • KBioSS_002110
  • MFCD00037293
  • MLS000069643
  • N-(phenylcarbonyl)-beta-alanine
  • N-Benzoyl-.beta.-alanine
  • N-Benzoyl-b-alanine, 9CI
  • N-Benzoyl-beta-alanine
  • N-Benzoyl-beta-alanine #
  • NCGC00018241-01
  • NCGC00018241-02
  • NCGC00018241-03
  • NCGC00018241-04
  • NCGC00018241-05
  • NCGC00018241-07
  • NCGC00021511-03
  • NCGC00021511-04
  • NSC 192714
  • NSC 758708
  • NSC-192714
  • NSC-758708
  • NSC192714
  • NSC758708
  • Opera_ID_1673
  • Oprea1_327957
  • Pharmakon1600-01504244
  • Q4897351
  • SBI-0207055.P001
  • SMR000058183
  • SPECTRUM1504244
  • SR-01000000193
  • SR-01000000193-2
  • STK288042
  • SW100974-2
  • Z56854345
  • beta-Alanine, N-benzoyl-
  • n-benzoyl-b-alanine
  • s4191

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC12614
  • CAS-3440-28-6
  • UNII-3W0M245736
  • AKOS000263883
  • ALBB-010043
  • BRD-K82142815-001-02-7
  • BRD-K82142815-001-12-6
  • DTXSID0045626
  • CHEMBL1231530
  • CHEBI:31278
  • Tox21_110845
  • Tox21_110845_1
  • SPBio_000448
  • SCHEMBL605899
  • SCHEMBL20548456
  • Spectrum_001630
  • Spectrum2_000434
  • Spectrum3_001214
  • Spectrum4_000635
  • Spectrum5_001432

Physico-Chemical properties

IUPAC name3-benzamidopropanoic acid
Molecular formulaC11H13N3O3S
Molecular weight267.304
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity67.95
LogP3.4
Topological polar surface area106.6

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.