Tìm theo
SIMEPREVIR
Các tên gọi khác (2) :
  • TMC435
  • TMC435350
protease inhibitors
Thuốc Gốc
Small Molecule
CAS: 923604-59-5
CTHH: C38H47N5O7S2
PTK: 749.939
Simeprevir is a hepatitis C virus (HCV) NS3/4A protease inhibitor indicated in patient's with HCV genotype 1 for the treatment of chronic hepatitis as a combination therapy, which includes peginterferon alfa and ribavirin. It was approved by the FDA in November 2014 and is marketed under the brand name Olysio.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C38H47N5O7S2
Phân tử khối
749.939
Monoisotopic mass
749.291690263
InChI
InChI=1/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24?,27+,28+,38+/s2
InChI Key
InChIKey=JTZZSQYMACOLNN-RCSAWCOCNA-N
IUPAC Name
(1R,4R,6R,7Z,15R)-N-(cyclopropanesulfonyl)-17-({7-methoxy-8-methyl-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.0⁴,⁶]octadec-7-ene-4-carboxamide
Traditional IUPAC Name
(1R,4R,6R,7Z,15R)-N-(cyclopropanesulfonyl)-17-{[2-(4-isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy}-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.0⁴,⁶]octadec-7-ene-4-carboxamide
SMILES
[H][C@]12C[C@]1(NC(=O)[C@]1([H])CC(C[C@@]1([H])C(=O)N(C)CCCC\C=C/2)OC1=CC(=NC2=C(C)C(OC)=CC=C12)C1=NC(=CS1)C(C)C)C(=O)NS(=O)(=O)C1CC1
Độ hòa tan
3.03e-03 g/l
logP
4.56
logS
-5.4
pKa (strongest acidic)
3.77
pKa (Strongest Basic)
1.62
PSA
156.89 Å2
Refractivity
206.95 m3·mol-1
Polarizability
79.98 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
9
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
7
Bioavailability
1
MDDR-Like Rule
true
Dược Lực Học : Simeprevir is a protease inhibitor for HCV NS3/4A protease, which is required for replication of the virus.
Cơ Chế Tác Dụng : Simeprevir is a hepatitis C virus (HCV) NS3/4A protease inhibitor indicated in patient's with HCV genotype 1 for the treatment of chronic hepatitis as a combination therapy, which includes peginterferon alfa and ribavirin. It was approved by the FDA in November 2014 and is marketed under the brand name Olysio. Simeprevir functions as a direct-acting antiviral agent because it inhibits hepatitis C viral replication by binding to and inhibiting the protease, hepatitis C virus (HCV) NS3/4A.
Dược Động Học :
▧ Absorption :
After oral administration, simeprevir reaches its maximum plasma concentrations in 4-6 hours.
▧ Volume of Distribution :
The volume of distribution for simeprevir has yet to be determined.
▧ Protein binding :
Simeprevir is >99.9% plasma protein bound with albumin being the main plasma protein.
▧ Metabolism :
Simeprevir is mainly metabolized by CYP3A enzymes.
▧ Route of Elimination :
Simeprevir is mainly eliminated through biliary excretion (91%). Elimination through the urine is insignificant (1%).
▧ Half Life :
The half-life of simeprevir is about 41 hours in HCV patients.
▧ Clearance :
The clearance of simeprevir has yet to be determined.
Độc Tính : In patients receiving the combination therapy, the most common adverse reactions were nausea, pruritus, photosensitivity, and rash.
Chỉ Định : Simeprevir is indicated in patient's with hepatitis C virus (HCV) genotype 1 for the treatment of chronic hepatitis as a combination therapy, which includes peginterferon alfa and ribavirin.
Liều Lượng & Cách Dùng : Capsule - Oral - 150 MG
Dữ Kiện Thương Mại
Nhà Sản Xuất
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB06290
KEGG Drug
http://www.genome.jp/dbget-bin/www_bget?drug:D10081
National Drug Code Directory
http://www.hipaaspace.com/Medical_Billing/Coding/National.Drug.Codes/PDF/59676-225-28
Wikipedia
http://en.wikipedia.org/wiki/Simeprevir
RxList
http://www.rxlist.com/olysio-drug.htm
Drugs.com
http://www.drugs.com/olysio.html
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