Tìm theo
BILN 2061
Thuốc Gốc
Small Molecule
CTHH: C40H50N6O8S
PTK: 774.925
The compound, named BILN 2061, is an orally active inhibitor of the HCV NS3 protease and the first member of this new drug class to be tested in humans.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C40H50N6O8S
Phân tử khối
774.925
Monoisotopic mass
774.341083296
InChI
InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1
InChI Key
InChIKey=PJZPDFUUXKKDNB-KNINVFKUSA-N
IUPAC Name
(1S,4R,6S,14S,18R)-14-{[(cyclopentyloxy)carbonyl]amino}-18-[(7-methoxy-2-{2-[(propan-2-yl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-ene-4-carboxylic acid
Traditional IUPAC Name
(1S,4R,6S,14S,18R)-14-{[(cyclopentyloxy)carbonyl]amino}-18-({2-[2-(isopropylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl}oxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-ene-4-carboxylic acid
SMILES
COC1=CC2=C(C=C1)C(O[C@H]1CN3C(=O)[C@H](CCCCC\C=C/[C@]4([H])C[C@@]4(C(O)=O)NC(=O)[C@]3([H])C1)NC(=O)OC1CCCC1)=CC(=N2)C1=CSC(NC(C)C)=N1
Độ hòa tan
2.88e-03 g/l
logP
5.32
logS
-5.4
pKa (strongest acidic)
3.73
pKa (Strongest Basic)
2.37
PSA
181.31 Å2
Refractivity
204.13 m3·mol-1
Polarizability
82.31 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
10
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
7
Bioavailability
0
MDDR-Like Rule
true
Cơ Chế Tác Dụng : The compound, named BILN 2061, is an orally active inhibitor of the HCV NS3 protease and the first member of this new drug class to be tested in humans. A distinguishing feature of the BILN 2061 inhibitor series is the presence of C-terminal carboxylic acid functionality. This provides exquisite selectivity with respect to other proteases, a property not easily attained with more conventional classes of covalent, reversible serine protease inhibitors. BILN 2061 blocks NS3 protease-dependent polyprotein processing in HCV replicon-containing cells. It is orally bioavailable in various animal species.
Chỉ Định : Investigated for use/treatment in hepatitis (viral, C).
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB05868
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=9853710
ChemSpider
http://www.chemspider.com/Chemical-Structure.8029420.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50142916
Wikipedia
http://en.wikipedia.org/wiki/Protease_inhibitor_%28pharmacology%29
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