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(S)-tert-butyl (4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl)carbonate | 362497-15-2

分子结构分类

有机化合物 - 生物碱及其衍生物 - 喜树碱

中文名称

——

中文别名

——

英文名称

(S)-tert-butyl (4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl)carbonate

英文别名

Boc-SN-38；20(s)-10-tert-butoxycarbonyloxy-7-ethyl-camptothecin；(S)-tert-butyl (4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3‘,4’:6,7]indolizino[1,2-b]quinolin-9-yl) carbonate；(S)-tert-butyl (4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3’,4’:6,7]indolizino[1,2-b]quinolin-9-yl)carbonate；10-Boc-Sn38；(S)-tert-Butyl (4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl) carbonate；tert-butyl [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate

(S)-tert-butyl (4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl)carbonate化学式

CAS

362497-15-2

化学式

C₂₇H₂₈N₂O₇

mdl

——

分子量

492.529

InChiKey

ONAYALQOZNDTCL-MHZLTWQESA-N

BEILSTEIN

——

EINECS

——

物化性质

沸点：

798.8±60.0 °C(Predicted)
密度：

1.40±0.1 g/cm3(Predicted)

计算性质

辛醇/水分配系数(LogP)：

2.9
重原子数：

36
可旋转键数：

6
环数：

5.0
sp3杂化的碳原子比例：

0.41
拓扑面积：

115
氢给体数：

1
氢受体数：

8

上下游信息

上游原料

中文名称	英文名称	CAS号	化学式	分子量
7-乙基-10-羟基喜树碱	7-ethyl-10-hydroxycamptothecin	86639-52-3	C₂₂H₂₀N₂O₅	392.411

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	tert-butyl [(19S)-19-chlorocarbonyloxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]carbonate	1036847-94-5	C₂₈H₂₇ClN₂O₈	554.984
——	20-O-(N-(tert-butoxycarbonyl)glycyl)-10-tert-butyoxycarbonyloxy-7-ethylcamptothecin	362497-16-3	C₃₄H₃₉N₃O₁₀	649.698
——	SN38-propionate-C20	——	C₂₅H₂₄N₂O₆	448.475
——	tert-butyl 2-[[4-[[(19S)-10,19-diethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-4-oxobutanoyl]amino]hexanoate	1609283-83-1	C₄₁H₅₁N₃O₁₁	761.869
——	tert-butyl 2-[[4-[[(19S)-10,19-diethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-4-oxobutanoyl]amino]octadecanoate	1609283-33-1	C₅₃H₇₅N₃O₁₁	930.192
——	tert-butyl 2-[[4-[[(19S)-10,19-diethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-4-oxobutanoyl]amino]octanoate	1609283-82-0	C₄₃H₅₅N₃O₁₁	789.923
——	tert-butyl (2S)-2-[[4-[[(19S)-10,19-diethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-4-oxobutanoyl]amino]-4-methylpentanoate	1609283-86-4	C₄₁H₅₁N₃O₁₁	761.869
——	tert-butyl (2S)-5-[[2-[[(19S)-10,19-diethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(hexadecanoylamino)-5-oxopentanoate	1609283-75-1	C₅₄H₇₆N₄O₁₂	973.217
——	BP149a03	——	C₂₄H₂₃N₃O₆	449.463
——	[(19S)-10,19-diethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate	1609283-87-5	C₄₄H₄₉N₃O₁₁	795.887
——	tert-butyl 2-[[(2S)-2-[[4-[[(19S)-10,19-diethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]tetradecanoate	1609283-65-9	C₆₀H₈₇N₅O₁₄	1102.38
——	2-[[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-4-oxobutanoyl]amino]hexanoic acid	1609283-23-9	C₃₂H₃₅N₃O₉	605.645
——	tert-butyl 2-[[(2S)-2-[[(2S)-2-[[4-[[(19S)-10,19-diethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]tetradecanoate	1609283-69-3	C₇₁H₁₀₇N₇O₁₇	1330.67
——	2-[[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-4-oxobutanoyl]amino]octanoic acid	1609283-22-8	C₃₄H₃₉N₃O₉	633.698
——	2-[[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-4-oxobutanoyl]amino]octadecanoic acid	1609282-97-4	C₄₄H₅₉N₃O₉	773.967
——	(2S)-2-[[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-4-oxobutanoyl]amino]-4-methylpentanoic acid	1609283-26-2	C₃₂H₃₅N₃O₉	605.645
——	(2S)-2-[[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid	1609283-27-3	C₃₅H₃₃N₃O₉	639.662
——	2-[[(2S)-6-amino-2-[[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]tetradecanoic acid	1609283-14-8	C₄₆H₆₃N₅O₁₀	846.034
——	(S)-4,11-diethyl-9-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-4-yl (5-(2,4-dihydroxy-5-isopropylphenyl)-4-(4-(morpholinomethyl)phenyl)isoxazole-3-carbonyl)glycinate	——	C₄₈H₄₇N₅O₁₁	869.928
——	(S)-4,11-diethyl-9-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-4-yl (2-carbamoyl-5-(6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)phenyl)glycylglycinate	——	C₄₃H₄₀F₃N₇O₉	855.827

反应信息

作为反应物：

描述：

(S)-tert-butyl (4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl)carbonate 在 4-二甲氨基吡啶、三氟乙酸作用下，以二氯甲烷为溶剂，反应 2.0h，生成

参考文献：

名称：

Rational design of multifunctional small-molecule prodrugs for simultaneous suppression of cancer cell growth and metastasis in vitro and in vivo

摘要：

新型“综合”前药平台被合理设计，能够同时诱导细胞凋亡并抑制癌细胞转移，无论是在体外还是体内。

DOI：

10.1039/c5cc10367c
作为产物：

描述：

C₄₂H₄₉BN₂O₉ 在吡啶、盐酸、水作用下，以 aq. phosphate buffer 、二氯甲烷、水、二甲基亚砜、乙腈为溶剂，反应 40.0h，生成 (S)-tert-butyl (4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl)carbonate

参考文献：

名称：

Diazaborines 是开发 ROS 响应性抗体药物偶联物的多功能平台**

摘要：

在活性氧 (ROS) 存在下，生理稳定的二氮杂硼化物的氧化是构建 ROS 响应性抗体-药物偶联物的关键。这些偶联物是一类新的治疗方法，它将强效细胞毒性药物的杀伤力与抗体的靶向能力相结合，选择性地将药物输送到癌细胞。

DOI：

10.1002/anie.202109835

点击查看最新优质反应信息

文献信息

METHODS AND COMPOSITIONS FOR SYNTHESIS OF THERAPEUTIC NANOPARTICLES

申请人：Dantari, Inc.

公开号：US20210170049A1

公开（公告）日：2021-06-10

Improved methods and reactants for the chemical synthesis of therapeutic nanoparticles are provided. The nanoparticles comprise a polymeric core, to which is attached one or more homing molecules and one or more therapeutic agents. Improvements in speed, yield and purity are attained using the methods disclosed herein.

提供了用于化学合成治疗性纳米颗粒的改进方法和反应物。这些纳米颗粒包括一个聚合物核心，附着有一个或多个靶向分子和一个或多个治疗剂。利用本文披露的方法实现了速度、产量和纯度的提高。
CYCLODEXTRIN-BASED POLYMERS FOR THERAPEUTIC DELIVERY

申请人：Cerulean Pharma Inc.

公开号：US20130196906A1

公开（公告）日：2013-08-01

Provided are methods relating to the use of CDP-therapeutic agent conjugates for the treatment of a disease or disorder, e.g., autoimmune disease, inflammatory disease, central nervous system disorder, cardiovascular disease, or metabolic disorder. Also provided are CDP-therapeutic agent conjugates, particles comprising CDP-therapeutic agent conjugates, and compositions comprising CDP-therapeutic agent conjugates.

提供了关于使用CDP-治疗剂偶联物治疗疾病或紊乱的方法，例如自身免疫疾病、炎症性疾病、中枢神经系统紊乱、心血管疾病或代谢紊乱。还提供了CDP-治疗剂偶联物、包含CDP-治疗剂偶联物的颗粒以及包含CDP-治疗剂偶联物的组合物。
Novel Analogs of Camptothecin

申请人：FL Therapeutics, LLC

公开号：US20140135356A1

公开（公告）日：2014-05-15

The present invention provides novel conjugates of camptothecin and camptothecin analogs with a linker and an HSA-binding moiety. The novel conjugates are prodrug forms of the camptothecin or camptothecin analogs and can be used to treat mammalian cell proliferative diseases, such as cancer.

本发明提供了新型累积毒素和累积毒素类似物与连接剂和HSA结合基团的结合物。这些新型结合物是累积毒素或累积毒素类似物的前药形式，可用于治疗哺乳动物细胞增殖性疾病，如癌症。
[EN] PARA-AMINO-BENZYL LINKERS, PROCESS FOR THEIR PREPARATION AND THEIR USE IN CONJUGATES<br/>[FR] LIEURS PARA-AMINO-BENZYLE, LEUR PROCÉDÉ DE PRÉPARATION ET LEUR UTILISATION DANS DES CONJUGUÉS

申请人：SERVIER LAB

公开号：WO2021233944A1

公开（公告）日：2021-11-25

The present invention relates to para-amino-benzyl linker compounds useful for linking drug moieties to antibodies, to linker-drug compounds in which said para-amino-benzyl linker compounds are covalently linked to drug moieties, and to antibody-drug conjugates in which said para-amino-benzyl linker compounds are covalently linked to drug wherein said drug is enzymatically cleaved from the conjugate at a particular cell or tissue type targeted by said antibody.

本发明涉及对氨基苄基连接化合物，用于将药物部分与抗体连接，涉及将所述对氨基苄基连接化合物与药物部分共价连接的连接-药物化合物，以及涉及将所述对氨基苄基连接化合物与药物共价连接的抗体-药物偶联物，其中所述药物通过酶促裂解从偶联物中释放，在由所述抗体靶向的特定细胞或组织类型中。
[EN] TARGETED THERAPEUTICS<br/>[FR] THÉRAPEUTIQUE CIBLÉE

申请人：SYNTA PHARMACEUTICALS CORP

公开号：WO2015038649A1

公开（公告）日：2015-03-19

The present invention provides pharmacological compounds including an effector moiety conjugated to a binding moiety that directs the effector moiety to a biological target of interest. Likewise, the present invention provides compositions, kits, and methods (e.g., therapeutic, diagnostic, and imaging) including the compounds. The compounds can be described as a protein interacting binding moiety-drug conjugate (SDC-TRAP) compounds, which include a protein interacting binding moiety and an effector moiety. For example, in certain embodiments directed to treating cancer, the SDC-TRAP can include an Hsp90 inhibitor conjugated to a cytotoxic agent as the effector moiety.

本发明提供了包括与将效应子导向至感兴趣的生物靶点的结合基团共轭的药理化合物。同样，本发明提供了包括这些化合物的组合物、试剂盒和方法（例如治疗、诊断和成像）。这些化合物可以被描述为蛋白质相互作用结合基团-药物共轭（SDC-TRAP）化合物，其中包括蛋白质相互作用结合基团和效应子。例如，在针对治疗癌症的某些实施方式中，SDC-TRAP可以包括Hsp90抑制剂共轭到细胞毒性药剂作为效应子。