Tìm theo
Epothilone D
Các tên gọi khác (1) :
  • KOS-862
Thuốc Gốc
Small Molecule
CAS: 189453-10-9
CTHH: C27H41NO5S
PTK: 491.683
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C27H41NO5S
Phân tử khối
491.683
Monoisotopic mass
491.270544117
InChI
InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19-,22+,23+,25+/m0/s1
InChI Key
InChIKey=XOZIUKBZLSUILX-UKMAFROXSA-N
IUPAC Name
(4R,7S,8R,9S,13Z,16R)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
Traditional IUPAC Name
epothilone D
SMILES
C[C@H]1CCC\C(C)=C/C[C@@H](OC(=O)C[C@@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H]1O)C(\C)=C\C1=CSC(C)=N1
Độ hòa tan
2.46e-03 g/l
logP
5.1
logS
-5.3
pKa (strongest acidic)
14.09
pKa (Strongest Basic)
2.73
PSA
96.72 Å2
Refractivity
136.04 m3·mol-1
Polarizability
55.11 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Cơ Chế Tác Dụng : The principal mechanism of the epothilone class is inhibition of microtubule function. Microtubules are essential to cell division, and epothilones therefore stop cells from properly dividing.
Chỉ Định : Investigated for use/treatment in colorectal cancer, lung cancer, breast cancer, solid tumors, and prostate cancer.
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01873
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936246
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508361
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C12039
ChemSpider
http://www.chemspider.com/Chemical-Structure.3813699.html
Wikipedia
http://en.wikipedia.org/wiki/Epothilone
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