Tìm theo
Asimadoline
Thuốc Gốc
Small Molecule
CAS: 153205-46-0
CTHH: C27H30N2O2
PTK: 414.5393
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.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C27H30N2O2
Phân tử khối
414.5393
Monoisotopic mass
414.230728214
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
InChI Key
InChIKey=JHLHNYVMZCADTC-LOSJGSFVSA-N
IUPAC Name
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-diphenylacetamide
Traditional IUPAC Name
asimadoline
SMILES
CN([C@H](CN1CC[C@H](O)C1)C1=CC=CC=C1)C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1
Độ hòa tan
1.12e-02 g/l
logP
3.99
logS
-4.6
pKa (strongest acidic)
14.85
pKa (Strongest Basic)
8.17
PSA
43.78 Å2
Refractivity
124.81 m3·mol-1
Polarizability
46.08 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Cơ Chế Tác Dụng : 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. Asimadoline is an orally administered agent that acts as a kappa opioid receptor agonist. Kappa opioid receptors are found mostly in the digestive tract and are believed to play an important role in control of visceral pain and bowel motility. As such, kappa opioid agonists are ideal candidates to relieve the pain, discomfort an impaired motility common to IBS and other gastrointestinal disorders.
Chỉ Định : Investigated for use/treatment in irritable bowel syndrome (IBS).
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB05104
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=179340
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=10259055
ChemSpider
http://www.chemspider.com/Chemical-Structure.156107.html
... loading
... loading