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219989-84-1 分子结构
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(1S,3S,7R,10S,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

ChemBase编号:4389
分子式:C27H42N2O5S
平均质量:506.69778
单一同位素质量:506.28144345
SMILES和InChIs

SMILES:
s1cc(nc1C)/C=C(/[C@H]1NC(=O)C[C@H](O)C(C(=O)[C@@H]([C@@H](O)[C@H](CCC[C@]2(O[C@@H]2C1)C)C)C)(C)C)\C
Canonical SMILES:
O=C1N[C@@H](C[C@H]2O[C@]2(C)CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](C1)O)(C)C)C)O)C)/C(=C/c1csc(n1)C)/C
InChI:
InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17-,20-,21+,22-,24-,27+/m0/s1
InChIKey:
FABUFPQFXZVHFB-CFWQTKTJSA-N

引用这个纪录

CBID:4389 http://www.chembase.cn/molecule-4389.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(1S,3S,7R,10S,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
IUPAC传统名
(1S,3S,7R,10S,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
商标名
Ixempra
别名
Azaepothilone B
BMS-247550
Aza-epothilone B
Ixabepilone
CAS号
219989-84-1
PubChem SID
160967821
99443224
PubChem CID
23305354

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
DrugBank DB04845 external link
PubChem 23305354 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 13.84502  质子受体
质子供体 LogD (pH = 5.5) 3.392858 
LogD (pH = 7.4) 3.393564  Log P 3.393573 
摩尔折射率 136.7098 cm3 极化性 53.83667 Å3
极化表面积 112.05 Å2 可自由旋转的化学键
里宾斯基五规则 false 
Log P 3.28  LOG S -5.16 
溶解度 3.52e-03 g/l 

分子性质

分子性质

生物活性(PubChem)

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB04845 external link
Item Information
Drug Groups approved; investigational
Description Ixabepilone is an epothilone B analog developed by Bristol-Myers Squibb as a cancer drug. On October 16, 2007, the U.S. Food and Drug Administration approved ixabepilone for the treatment of aggressive metastatic or locally advanced breast cancer no longer responding to currently available chemotherapies. Ixabepilone is administered through injection, and will be marketed under the trade name Ixempra. [Wikipedia] Ixabepilone is a semisynthetic analogue of epothilone B. It has a lactone–lactam modification that
minimizes susceptibility to esterase degradation.
Indication Investigated for use/treatment in breast cancer, head and neck cancer, melanoma, lung cancer, lymphoma (non-hodgkin's), prostate cancer, renal cell carcinoma, and cancer/tumors (unspecified).
Half Life 52 hours
Protein Binding 67-77%
Elimination Mostly fecal and some renal.
External Links
Wikipedia

参考文献

参考文献

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专利

专利

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