Tìm theo
Cimicoxib
Thuốc Gốc
Small Molecule
CAS: 265114-23-6
CTHH: C16H13ClFN3O3S
PTK: 381.809
Cimicoxib is a selective COX-2 inhibitor being developed by Affectis as a treatment for depression and schizophrenia. If approved, Cimicoxib would be the first drug in decades to treat depression by a new mechanism of action.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H13ClFN3O3S
Phân tử khối
381.809
Monoisotopic mass
381.035017899
InChI
InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)
InChI Key
InChIKey=KYXDNECMRLFQMZ-UHFFFAOYSA-N
IUPAC Name
4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]benzene-1-sulfonamide
Traditional IUPAC Name
cimicoxib
SMILES
COC1=C(F)C=C(C=C1)C1=C(Cl)N=CN1C1=CC=C(C=C1)S(N)(=O)=O
Độ hòa tan
1.80e-02 g/l
logP
2.12
logS
-4.3
pKa (strongest acidic)
10.8
pKa (Strongest Basic)
3.69
PSA
87.21 Å2
Refractivity
103.72 m3·mol-1
Polarizability
35.53 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Cơ Chế Tác Dụng : Cimicoxib is a selective COX-2 inhibitor being developed by Affectis as a treatment for depression and schizophrenia. If approved, Cimicoxib would be the first drug in decades to treat depression by a new mechanism of action. Depression and schizophrenia are inflammatory diseases. Increased levels of pro-inflammatory cytokines and prostaglandin E (PGE) have repeatedly been described in major depression. COX-2 inhibitors inhibit production of both. Cimicoxib is a selective COX-2 inhibitor. The mechanism by which some COX-2 inhibitors work in depression could be linked to their anti-inflammatory mechanisms.
Chỉ Định : Investigated for use/treatment in depression.
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB05095
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=213053
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=12015453
ChemSpider
http://www.chemspider.com/Chemical-Structure.184745.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131593
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