Tìm theo
CNS-5161
Thuốc Gốc
Small Molecule
CTHH: C16H18ClN3S2
PTK: 351.917
CNS 5161 is a blocker of the NMDA ion channel and has completed Phase IIa proof of concept clinical trials as a novel compound for the treatment of neuropathic pain.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H18ClN3S2
Phân tử khối
351.917
Monoisotopic mass
351.063066678
InChI
InChI=1S/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)
InChI Key
InChIKey=JHVHEDNLONERHY-UHFFFAOYSA-N
IUPAC Name
(E)-2-[2-chloro-5-(methylsulfanyl)phenyl]-1-methyl-1-[3-(methylsulfanyl)phenyl]guanidine
Traditional IUPAC Name
(E)-2-[2-chloro-5-(methylsulfanyl)phenyl]-1-methyl-1-[3-(methylsulfanyl)phenyl]guanidine
SMILES
CSC1=CC(\N=C(/N)N(C)C2=CC(SC)=CC=C2)=C(Cl)C=C1
Độ hòa tan
7.60e-04 g/l
logP
4.79
logS
-5.7
pKa (Strongest Basic)
8.51
PSA
41.62 Å2
Refractivity
103.02 m3·mol-1
Polarizability
37.49 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Cơ Chế Tác Dụng : CNS 5161 is a blocker of the NMDA ion channel and has completed Phase IIa proof of concept clinical trials as a novel compound for the treatment of neuropathic pain. CNS 5161 is a selective and high affinity N-methyl-D-aspartate (NMDA) receptor antagonist with preferential binding to the activated form of the receptor. CNS 5161 also penetrates the brain well and can be used to label selectively brain NMDA receptors in vivo. A radioactive form of CNS 5161 may be used as an agent to monitor NMDA receptors in the human brain using Positron Emission Tomography ("PET") and "the significance of a selective, validated radiopharmaceutical agent suitable for detecting widespread as well as highly localized changes in the NMDA receptor in the living brain cannot be exaggerated".
Chỉ Định : Investigated for use/treatment in migraine and cluster headaches, neuropathy (diabetic), and pain (acute or chronic).
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB05824
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=192711
ChemSpider
http://www.chemspider.com/Chemical-Structure.167230.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50096974
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