(S)-2-(5-(Methyl((2-Methyl-4-Oxo-1,4-Dihydroquinazolin-6-Yl)Methyl)Amino)Thiophene-2-Carboxamido)Pentanedioic Acid (S)-2-(5-(甲基((2-甲基-4-氧代-1,4-二氢喹唑啉-6-基)甲基)氨基)噻吩-2-甲酰胺基)戊二酸

CAS 112887-68-0 MFCD00864168

化学结构图

112887-68-0
SMILES: Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1

化学属性

Mol. FormulaC21H22N4O6S
Mol. Weight458
Appearance Solid powder
SolubilitySoluble in DMSO, not in water

别名和识别编码

Chemical Name(S)-2-(5-(Methyl((2-Methyl-4-Oxo-1,4-Dihydroquinazolin-6-Yl)Methyl)Amino)Thiophene-2-Carboxamido)Pentanedioic Acid
CAS Number112887-68-0
Synonym D1694; ICID1694; ZD1694; ZD 1694; ZD-1694; TDX; brand name: Tomudex. ICI-D-1694 N-[[5-[[(1,4-Dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]methylamino]-2-thienyl]carbonyl]-L-glutamic Acid Tomudex ZD-1694
MDL NumberMFCD00864168
Reaxys-RN4359638
Merck Number8099
Chemical Name Translation(S)-2-(5-(甲基((2-甲基-4-氧代-1,4-二氢喹唑啉-6-基)甲基)氨基)噻吩-2-甲酰胺基)戊二酸
FormulaC21H22N4O6S
IUPAC Name(S)-2-(5-(methyl((2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl)amino)thiophene-2-carboxamido)pentanedioic acid
InChIKeyIVTVGDXNLFLDRM-HNNXBMFYSA-N
InChIInChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
Canonical SMILESO=C(O)[C@@H](NC(C1=CC=C(N(C)CC2=CC3=C(NC(C)=NC3=O)C=C2)S1)=O)CCC(O)=O
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分类

  • Pharmaceuticals
  • Intermediates & Fine Chemicals,

产品应用

  • Raltitrexed, also known as ZD 1694, is an antimetabolite drug used in treatment of colorectal cancer since 1998. It may also be used in the treatment of malignant mesothelioma. It is an inhibitor of thymidylate synthase, and is manufactured by AstraZeneca. Raltitrexed is a quinazoline folate analogue with antineoplastic activity. After transport into cells via the reduced folate carrier, raltitrexed undergoes intracellular polyglutamation and blocks the folate-binding site of thymidylate synthase, thereby inhibiting tetrahydrofolate activity and DNA replication and repair and resulting in cytotoxicity.

相关文献及参考

  • Jodrell, D.I., et al.: Cancer Chemother. Pharmacol., 28, 331 (1991),

安全信息

Hazard Class6.1
Hazard statements
  • H301 Toxic if swallowed 吞食有毒
RTECSMA1253250
GHS Symbol
UN Number 2811
Signal word
Precautionary statements
  • P201 Obtain special instructions before use. 使用前获取专门指示。
  • P202 Do not handle until all safety precautions have been read and understood. 已阅读并理解所有的安全预防措施之前，切勿操作。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P301+P310+P330
  • P308+P313
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Storage condition <0°C Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Packing GroupIII

系列性分类

  1. Medical Research Areas
  2. Metabolism
  3. DHFR

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