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Asimadoline

CAT: 0013-GTR19188420-02Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19188420-02Size:1 ml x 10 mM (in DMSO)
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Description
Asimadoline (EMD-61753) is an orally active, selective kappa opioid receptor agonist originally developed by Merck KGaA for peripheral pain. It has demonstrated clinical potential in IBS and other gastrointestinal disorders through barostat studies, supporting its use in both in vitro and in vivo research on visceral sensation and motility.
CAS Number
153205-46-0
Field of Research
Metabolism Research, Neuroscience, Pharmacology & Drug Discovery
Smiles
C (C (N ([C@H] (CN1CC[C@H] (O) C1) C2=CC=CC=C2) C) =O) (C3=CC=CC=C3) C4=CC=CC=C4
Molecular Formula
C27H30N2O2
Molecular Weight
414.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Asimadoline

Asimadoline is a proprietary small molecule therapeutic, originally discovered by Merck KGaA of Darmstadt, Germany. Asimadoline was originally developed to treat peripheral pain such as arthritis. Asimadoline is an orally administered agent that acts as a kappa opioid receptor agonist. It has shown encouraging clinical efficacy for the treatment of IBS in a barostat study in IBS patients and has the potential for treating other gastrointestinal diseases.

CAS Number153205-46-0
PubChem CID179340
IUPAC NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-diphenylacetamide
Molecular FormulaC27H30N2O2
Molecular Weight414.5
XLogP4.1
Topological Polar Surface Area43.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity531
SMILES
CN([C@H](CN1CC[C@@H](C1)O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1
InChIKey
JHLHNYVMZCADTC-LOSJGSFVSA-N
Chemical Structure
2D Structure
2D structure of Asimadoline
CAS: 153205-46-0
CID: 179340
Formula: C27H30N2O2
MW: 414.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.5
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass414.230728204
Monoisotopic Mass414.230728204
Topological Polar Surface Area43.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity531
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
AR-A02648-01Asimadoline
530139Asimadoline HCl
441823Asimadoline Hydrochlorine
T4691-01Asimadoline hydrochloride
JH919571Asimadoline-HCl
HY-107384A-01Asimadoline (hydrochloride)
A16920-25Asimadoline 25mg
A16920-5Asimadoline 5mg
A16920-50Asimadoline 50mg
A16920-10Asimadoline 10mg

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