Tìm theo
AG7088
Thuốc Gốc
Small Molecule
CAS: 223537-30-2
CTHH: C31H39FN4O7
PTK: 598.6624
AG7088 is a rhinovirus 3C protease inhibitor in development for use against human rhinoviral (HRV) infections. AG7088 was active against all 48 HRV serotypes tested in a cell protection assay in H1-HeLa cells. It is designed to combat colds caused by rhinovirus.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C31H39FN4O7
Phân tử khối
598.6624
Monoisotopic mass
598.280277827
InChI
InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1
InChI Key
InChIKey=CAYJBRBGZBCZKO-BHGBQCOSSA-N
IUPAC Name
ethyl (2E,4S)-4-[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Traditional IUPAC Name
ethyl (2E,4S)-4-[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILES
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@H](C(C)C)NC(=O)C1=NOC(C)=C1)CC1=CC=C(F)C=C1
Độ hòa tan
3.06e-02 g/l
logP
3.21
logS
-4.3
pKa (strongest acidic)
12.49
pKa (Strongest Basic)
0.035
PSA
156.7 Å2
Refractivity
157.24 m3·mol-1
Polarizability
62.48 Å3
Rotatable Bond Count
16
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Cơ Chế Tác Dụng : AG7088 is a rhinovirus 3C protease inhibitor in development for use against human rhinoviral (HRV) infections. AG7088 was active against all 48 HRV serotypes tested in a cell protection assay in H1-HeLa cells. It is designed to combat colds caused by rhinovirus. The 3C protease (3CP) enzyme is central to rhinovirus replication. By binding to and inhibiting this enzyme, AG7088 prevents rhinovirus replication in cells of the respiratory tract and stops cold symptoms developing.
Chỉ Định : Investigated for use/treatment in viral infection.
Dữ Kiện Thương Mại
Nhà Sản Xuất
  • Công ty :
    Sản phẩm biệt dược : rupintrivir
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB05102
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=6440352
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=11968520
ChemSpider
http://www.chemspider.com/Chemical-Structure.4944627.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=11243
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