Tìm theo
SR 140333
Thuốc Gốc
Small Molecule
CTHH: C37H45Cl3N2O2
PTK: 656.124
SR 140333 is tachykinin antagonist which has potential to treat diarrhoea due to food allergy or inflammatory bowel disease.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C37H45Cl3N2O2
Phân tử khối
656.124
Monoisotopic mass
654.254661815
InChI
InChI=1S/C37H45Cl2N2O2.ClH/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30;/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3;1H/q+1;/p-1/t36?,37-,41?;/m0./s1
InChI Key
InChIKey=NQHFSECYQAQZBN-SJYHNBSJSA-M
IUPAC Name
1-{2-[(3R)-3-(3,4-dichlorophenyl)-1-{2-[3-(propan-2-yloxy)phenyl]acetyl}piperidin-3-yl]ethyl}-4-phenyl-1-azabicyclo[2.2.2]octan-1-ium chloride
Traditional IUPAC Name
1-{2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-(3-isopropoxyphenyl)acetyl]piperidin-3-yl]ethyl}-4-phenyl-1-azabicyclo[2.2.2]octan-1-ium chloride
SMILES
[Cl-].CC(C)OC1=CC=CC(CC(=O)N2CCC[C@](CC[N+]34CCC(CC3)(CC4)C3=CC=CC=C3)(C2)C2=CC(Cl)=C(Cl)C=C2)=C1
Độ hòa tan
4.87e-07 g/l
logP
3.45
logS
-9.1
pKa (Strongest Basic)
-1.1
PSA
29.54 Å2
Refractivity
189.03 m3·mol-1
Polarizability
70.41 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
2
H Bond Donor Count
0
Physiological Charge
1
Number of Rings
6
Bioavailability
1
MDDR-Like Rule
true
Chỉ Định : Investigated for use/treatment in asthma and inflammatory bowel disease.
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB05790
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5311449
ChemSpider
http://www.chemspider.com/Chemical-Structure.4470935.html
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