Tìm theo
BNP-166
Các tên gọi khác (1) :
  • etiprednol dicloacetate
Thuốc Gốc
Small Molecule
CTHH: C24H30Cl2O6
PTK: 485.397
BNP-166 is a soft corticosteroid with anti-inflammatory properties that has been indicated in the treatment of asthma and Chron's disease. Anti-asthmatic effects were associated with decreased cytokine production in lipopolysaccharide-stimulated lymphocytes and attenuated lectin-induced proliferation of blood mononuclear cells in tissue culture.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H30Cl2O6
Phân tử khối
485.397
Monoisotopic mass
484.141944106
InChI
InChI=1S/C24H30Cl2O6/c1-4-31-21(30)24(32-20(29)19(25)26)10-8-16-15-6-5-13-11-14(27)7-9-22(13,2)18(15)17(28)12-23(16,24)3/h7,9,11,15-19,28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,22-,23-,24?/m0/s1
InChI Key
InChIKey=QAIOVDNCIZSSSF-HROOLPEPSA-N
IUPAC Name
ethyl (1S,2R,10S,11S,15S,17S)-14-[(2,2-dichloroacetyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-14-carboxylate
Traditional IUPAC Name
ethyl (1S,2R,10S,11S,15S,17S)-14-[(2,2-dichloroacetyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-14-carboxylate
SMILES
[H][C@@]12CCC(OC(=O)C(Cl)Cl)(C(=O)OCC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Độ hòa tan
2.35e-03 g/l
logP
3.99
logS
-5.3
pKa (strongest acidic)
14.88
pKa (Strongest Basic)
-2.9
PSA
89.9 Å2
Refractivity
121.88 m3·mol-1
Polarizability
49.23 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Chỉ Định : Investigated for use/treatment in asthma and crohn's disease.
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB05442
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=157052
ChemSpider
http://www.chemspider.com/Chemical-Structure.138232.html
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