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methyl 1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carbonate | 69910-20-9

分子结构分类

有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物

中文名称

——

中文别名

——

英文名称

methyl 1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carbonate

英文别名

methyl 1-methyl-4-{[(1-methyl-4-nitro-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrole-2-carboxylate；1-methyl-4-[(1-methyl-4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carboxylic acid methyl ester；methyl 4-(1-methyl-4-nitro-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylate；1-methyl-4-(1-methyl-4-nitro-pyrrole-2-carbonylamino)-pyrrole-2-carboxylic acid methyl ester；methyl 1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carboxylate；methyl 1-methyl-4-(1-methyl-4-nitro-1H-pyrrole-2-carboxamido)-1H-pyrrole-2-carboxylate；methyl N-methyl-4-(N-methyl-4-nitropyrrole-2-carboxamide)pyrrole-2-carboxylate；methyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate

methyl 1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carbonate化学式

CAS

69910-20-9

化学式

C₁₃H₁₄N₄O₅

mdl

——

分子量

306.278

InChiKey

CXOUMWIFPBNLCI-UHFFFAOYSA-N

BEILSTEIN

——

EINECS

——

物化性质

熔点：

262 °C
沸点：

423.8±45.0 °C(Predicted)
密度：

1.42±0.1 g/cm3(Predicted)

计算性质

辛醇/水分配系数(LogP)：

0.6
重原子数：

22
可旋转键数：

4
环数：

2.0
sp3杂化的碳原子比例：

0.23
拓扑面积：

111
氢给体数：

1
氢受体数：

5

SDS

SDS：8e103009f2385be04fa453998ee5ef61

查看

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
4-硝基-1-甲基吡咯-2-羧酸甲酯	1-methyl-4-nitropyrrole-2-carboxylic acid methyl ester	13138-76-6	C₇H₈N₂O₄	184.152
1-甲基-4-硝基吡咯-2-羧酸	1-methyl-4-nitro-pyrrol-2-carboxylic acid	13138-78-8	C₆H₆N₂O₄	170.125

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	1-methyl-4-({1-methyl-4-[(1-methyl-4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl}amino)-1H-pyrrole-2-carboxylic acid methyl ester	69910-21-0	C₁₉H₂₀N₆O₆	428.404
——	methyl 1-methyl-4-{[({[({[(1-methyl-4-nitro-1H-pyrrol-2-yl)carbonyl]amino}-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrole2-yl)carbonyl]amino}-1H-pyrrole-2-carboxylate	134985-79-8	C₂₅H₂₆N₈O₇	550.531
——	1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carboxylic acid	97950-76-0	C₁₂H₁₂N₄O₅	292.251
——	1-Methyl-4-{[1-methyl-4-({1-methyl-4-[(1-methyl-4-nitro-1H-pyrrole-2-carbonyl)-amino]-1H-pyrrole-2-carbonyl}-amino)-1H-pyrrole-2-carbonyl]-amino}-1H-pyrrole-2-carboxylic acid	134985-80-1	C₂₄H₂₄N₈O₇	536.504
——	1-methyl-4-(1-methyl-4-(1-methyl-4-nitro-1H-pyrrole-2-carboxamido)-1H-pyrrole-2-carboxamido)-1H-pyrrole-2-carboxylic acid	67974-03-2	C₁₈H₁₈N₆O₆	414.378
——	methyl 1-methyl-4-(1-methyl-4-aminopyrrole-2-carboxamido)-pyrrole-2-carboxylate	126092-99-7	C₁₃H₁₆N₄O₃	276.295
——	H-Py-Py-Py-OMe hydrochloride	162085-96-3	C₁₉H₂₂N₆O₄	398.421
——	methyl 1-methyl-4-{[({[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrole-2-carboxylate	295805-49-1	C₁₉H₂₁N₅O₄	383.407
——	methyl 4-[[4-[[4-(acetylamino)-1-methylpyrrol-2-yl]carbonylamino]-1-methylpyrrole-2-yl]carbonylamino]-1-methylpyrrole-2-carboxylate	229185-69-7	C₂₁H₂₄N₆O₅	440.459
——	4-(4-(4-formamido-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylic acid	77716-21-3	C₁₉H₂₀N₆O₅	412.405
——	1-methyl-4-[1-methyl-4-(1-methyl-1H-pyrrole-2-amido)-1H-pyrrole-2-amido]-1H-pyrrole-2-carboxylic acid	295805-52-6	C₁₈H₁₉N₅O₄	369.38
——	(2,5-Dioxopyrrolidin-1-yl) 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate	166540-51-8	C₁₆H₁₅N₅O₇	389.324
——	methyl 4-<<<4-<<(tert-butyloxy)carbonyl>amino>-1-methyl-pyrrol-2-yl>carbonyl>amino>-1-methyl-pyrrole-2-carboxylate	126092-97-5	C₁₈H₂₄N₄O₅	376.412
——	3-[1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carboxamido]propionitrile	3185-94-2	C₁₅H₁₆N₆O₄	344.33
——	1-methyl-4-<1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carboxamido>pyrrole-2-carboxamidopropionitrile	2522-28-3	C₂₁H₂₂N₈O₅	466.456
——	N-[3-(dimethylamino)propyl]-1-methyl-4-{[(1-methyl-4-nitro-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrole-2-carboxamide	65361-31-1	C₁₇H₂₄N₆O₄	376.415
4-[[[4-[[(1,1-二甲基乙氧基)羰基]氨基]-1-甲基-1H-吡咯-2-基]羰基]氨基]-1-甲基-1H-吡咯-2-羧酸	4-<<<4-<<(tert-butoxy)carbonyl>amino>-1-methylpyrrol-2-yl>carbonyl>amino>1-methylpyrrole-2-carboxylic acid	126092-98-6	C₁₇H₂₂N₄O₅	362.385
——	N¹-<<1-Methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrol-2-yl>carbonyl>-N⁴,N⁸-bis(tert-butoxycarbonyl)spermidine	119454-86-3	C₂₉H₄₅N₇O₈	619.718
——	N-<<1-Methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrol-2-yl>carbonyl>-L-alanine tert-butyl ester	119436-99-6	C₁₉H₂₅N₅O₆	419.437
——	methyl 4-{[4-{[2-(1H-1-indolyl)acetyl]amino}-1-methyl-1H-2-pyrrolyl]carbonyl}-1-methyl-1H-2-pyrrole carboxylate	——	C₂₃H₂₃N₅O₄	433.467
——	Methyl 4-[[4-(4-carbazol-9-ylbutanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate	——	C₂₉H₂₉N₅O₄	511.58
——	methyl 4-[[4-[[4-(acetylamino)-1-methylimidazol-2-yl]carbonylamino]-1-methylpyrrole-2-yl]carbonylamino]-1-methylpyrrole-2-carboxylate	229185-70-0	C₂₀H₂₃N₇O₅	441.447
——	methyl 4-[[4-[3-(1H-indol-3-yl)propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate	——	C₂₄H₂₅N₅O₄	447.494
——	N-<<1-Methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrol-2-yl>carbonyl>-L-alanyl-L-alanyl-L-alanine tert-butyl ester	119437-01-3	C₂₅H₃₅N₇O₈	561.595
——	(2,5-Dioxopyrrolidin-1-yl) 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate	295805-57-1	C₂₈H₂₈N₈O₇	588.58
——	SL 11055	263020-08-2	C₂₉H₃₇N₉O₄	575.671
——	N-(5-{[3-(dimethylamino)propyl]carbamoyl}-1-methyl-1H-pyrrole-3-yl)-1-methyl-4-(1-methyl-1H-pyrrole-2-amido)-1H-pyrrole-2-carboxamide	263020-07-1	C₂₃H₃₁N₇O₃	453.544
——	N-[3-(dimethylamino)propyl]-1-methyl-4-(1-methyl-1H-pyrrole-2-amido)-1H-pyrrole-2-carboxamide	263020-05-9	C₁₇H₂₅N₅O₂	331.418
——	tert-butyl 5-({[5-({[3-(dimethylamino)propyl]amino}carbonyl)-1-methyl-1H-pyrrol-3-yl]amino}carbonyl)-1-methyl-1H-pyrrol-3-ylcarbamate	676351-41-0	C₂₂H₃₄N₆O₄	446.55
——	5-benzyloxy-1-chloromethyl-7-{3-[5-(5-methoxycarbonyl-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl]propionylamino}-1,2-dihydrobenzo[e]indole-3-carboxylic acid tert-butyl ester	633302-61-1	C₄₂H₄₅ClN₆O₈	797.308
——	5-benzyloxy-7-{3-[5-(5-carboxy-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl]propionylamino}-1-chloromethyl-1,2-dihydrobenzo[e]indole-3-carboxylic acid tert-butyl ester	633302-63-3	C₄₁H₄₃ClN₆O₈	783.281

反应信息

作为反应物：

描述：

methyl 1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carbonate 在 palladium 10% on activated carbon 、水、氢气、 sodium carbonate 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺、 N,N'-羰基二咪唑、 sodium hydroxide 作用下，以四氢呋喃、甲醇、乙醇、水、乙酸乙酯、 N,N-二甲基甲酰胺为溶剂， 20.0~65.0 ℃ 、206.85 kPa 条件下，反应 40.16h，生成 4-(4-(4-formamido-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylic acid

参考文献：

名称：

[EN] DNA BINDING AGENTS WITH A MINOR GROOVE BINDING TAIL
[FR] AGENTS LIANT L'ADN AVEC UNE QUEUE SE LIANT AU SILLON MINEUR

摘要：

本文提供的是一些能够插入细胞DNA并能够穿过血脑屏障的化合物。此外，本文还提供了这些化合物的药物组合物以及治疗癌症的方法，例如大脑、肺部或胰腺癌。

公开号：

WO2017049091A1
作为产物：

描述：

1-甲基-4-硝基吡咯-2-羧酸在草酰氯、 N,N-二异丙基乙胺、 N,N-二甲基甲酰胺作用下，以四氢呋喃为溶剂，生成 methyl 1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carbonate

参考文献：

名称：

[EN] METHOD FOR PRODUCING PYRROLE-IMIDAZOLE POLYAMIDE
[FR] PROCÉDÉ DE PRODUCTION DE PYRROLE-IMIDAZOLE POLYAMIDE
[JA] ピロール・イミダゾールポリアミドの製造方法

摘要：

本発明は、下記工程Ａ１及び工程Ａ２を含む、本発明のピロール・イミダゾールポリアミドの製造方法に関する。工程Ａ１：化合物１を還元し、合物２を得る還元工程；工程Ａ２：化合物３と、化合物２とを反応させて化合物４を得る伸長工程［化合物１～４は、明細書に規定するとおり］

公开号：

WO2023149487A1

点击查看最新优质反应信息

文献信息

[EN] NOVEL BENZODIAZEPINE DERIVATIVES<br/>[FR] NOUVEAUX DÉRIVÉS DE BENZODIAZÉPINE

申请人：IMMUNOGEN INC

公开号：WO2010091150A1

公开（公告）日：2010-08-12

The invention relates to novel benzodiazepine derivatives with antiproliferative activity and more specifically to novel benzodiazepines of formula (I) and (II), in which the diazepine ring (B) is fused with a heterocyclic ring (CD), wherein the heterocyclic ring is bicyclic or a compound of formula (III), in which the diazepine ring (B) is fused with a heterocyclic ring (C), wherein the heterocyclic ring is monocyclic. The invention provides cytotoxic dimers of these compounds. The invention also provides conjugates of the monomers and the dimers. The invention further provides compositions and methods useful for inhibiting abnormal cell growth or treating a proliferative disorder in a mammal using the compounds or conjugates of the invention. The invention further relates to methods of using the compounds or conjugates for in vitro, in situ, and in vivo diagnosis or treatment of mammalian cells, or associated pathological conditions.

该发明涉及具有抗增殖活性的新型苯二氮䓬啶衍生物，更具体地涉及具有式(I)和(II)的新型苯二氮䓬啶化合物，其中二氮䓬啶环(B)与杂环环(CD)融合，其中杂环环是双环的或式(III)的化合物，其中二氮䓬啶环(B)与杂环环(C)融合，其中杂环环是单环的。该发明提供了这些化合物的细胞毒性二聚体。该发明还提供了单体和二聚体的结合物。该发明进一步提供了使用该发明的化合物或结合物抑制异常细胞生长或治疗哺乳动物增殖性疾病的有效组合物和方法。该发明还涉及使用该发明的化合物或结合物进行体外、原位和体内诊断或治疗哺乳动物细胞或相关病理条件的方法。
[EN] SEQUENCE SELECTIVE PYRROLE AND IMIDAZOLE POLYAMIDE METALLOCOMPLEXES<br/>[FR] MÉTALLOCOMPLEXES POLYAMIDES DE PYRROLE ET IMIDAZOLE SELECTIFS VIS-A-VIS DE SEQUENCES

申请人：UNIV WESTERN SYDNEY

公开号：WO2005033077A1

公开（公告）日：2005-04-14

The present invention relates to sequence selective compounds for targeting therapeutic or diagnostic groups to polynucleotides. More particularly, the present invention relates to sequence selective targeting of metallocomplexes, such as metallodrugs and metallodiagnostics, to polynucleotides.

本发明涉及用于将治疗或诊断组靶向到多核苷酸的序列选择性化合物。更具体地说，本发明涉及将金属配合物（如金属药物和金属诊断试剂）的序列选择性靶向到多核苷酸。
Compositions and methods of the use thereof achiral analogues of CC-1065 and the duocarmycins

申请人：Taiho Pharmaceutical Co. Ltd.

公开号：US06660742B2

公开（公告）日：2003-12-09

The present invention relates to novel achiral seco-analogues of DNA minor groove and sequence-selective alkylating agents (+)-CC1065 and the duocarmycins, depicted as general class I, II, III, IV and V: wherein X is a good leaving group, such as a chloride, a bromide, an iodide, a mesylate, a tosylate, an acetate, a quaternary ammonium moiety, a mercaptan, an alkylsulfoxyl, or an alkylsulfonyl group, preferably either a chloride, a bromide, or an iodide group. R1 is a suitable minor groove binding agent to enhance the interactions of the achiral seco-cyclopropaneindole (Cl) or an achiral seco-duocarmycin with specific sequences of DNA.

该发明涉及一种新颖的DNA次级沟和序列选择性烷基化剂（+）-CC1065和duocarmycins的不对称环丙烷各向同性衍生物，表示为一般的I、II、III、IV和V类：其中X是一个良好的离去基团，如氯化物、溴化物、碘化物、甲磺酸酯、对甲苯磺酸酯、乙酸酯、季铵基团、巯基、烷基亚砜基或烷基磺酰基，最好是氯化物、溴化物或碘化物基团。R1是一个适当的次级沟结合剂，用于增强不对称环丙烷吲哚（Cl）或不对称duocarmycin与DNA特定序列的相互作用。
Synthesis and cytotoxicity evaluation of novel C7–C7, C7–N3 and N3–N3 dimers of 1-chloromethyl-5-hydroxy-1,2-dihydro-3H-benzo[e]indole (seco-CBI) with pyrrole and imidazole polyamide conjugates

作者：Rohtash Kumar、J. William Lown

DOI：10.1039/b303650m

日期：——

The C7âC7, C7âN3 and N3âN3 dimers of 1-chloromethyl-5-hydroxy-1,2-dihydro-3H-benzo[e]indole (seco-CBI) with pyrrole and imidazole polyamides were synthesized and preliminary anti-cancer evaluation carried out by NCI against three types of cancer cells.

合成了1-氯甲基-5-羟基-1,2-二氢-3H-苯并[e]吲哚（seco-CBI）与吡咯和咪唑聚酰胺的C7–C7、C7–N3和N3–N3二聚体，并通过NCI对三种类型的癌细胞进行了初步抗癌评估。
Facile synthesis of novel fluorescent distamycin analogues

作者：Santanu Bhattacharya、Mini Thomas

DOI：10.1016/s0040-4039(01)01040-1

日期：2001.8

A facile synthesis of four distamycin analogues that bear the dansyl fluorophore is described. The nature of the linkage between the fluorophore and the sequence recognition element had a dramatic effect on the fluorescence properties of these ligands upon DNA binding.

描述了一种带有丹磺酰基荧光团的四种间他霉素类似物的简便合成方法。荧光基团和序列识别元件之间的连接性质对DNA结合后的这些配体的荧光性质产生了显着影响。