1619923-36-2 (Pelcitoclax,Pelcitoclax)

CAS号:
1619923-36-2
中文名称:
Pelcitoclax
英文名称:
Pelcitoclax
分子式:
C57H66ClF4N6O11PS4
分子量:
1281.8479
简介:
Pelcitoclax (APG-1252) 是一种有效的 Bcl-2/Bcl-xl 抑制剂,具有抗肿瘤和促凋亡作用。

Pelcitoclax(1619923-36-2)名称与标识符

名称

英文别名:
Pelcitoclax;317UBD60ML;Pelcitoclax [INN];APG1252;APG 1252 [WHO-DD];NSC835773;(R)-3-(1-(3-(4-(N-(4-(4-(3-(2-(4-chlorophenyl)-1-isopropyl-5-methyl-4-(methylsulfonyl)-1H-pyrrol-3-yl)-5-fluorophenyl)piperazin-1-yl)phenyl)sulfamoyl)-2-(trifluoromethylsulfonyl)phenylamino)-4-(phenylthio)butyl)piperidine-4-carbonyloxy)propylphosphonic acid;EX-A8594;AKOS040755512;QIOCQCYXBYUYLH-YACUFSJGSA-N;PELCITOCLAX [WHO-DD];3-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid;3-(1-((3R)-3-(4-((4-(4-(3-(2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl)-5-fluorophenyl)piperazin-1-yl)phenyl)sulfamoyl)-2-(trifluoromethylsulfonyl)anilino)-4-phenylsulfanylbutyl)piperidine-4-carbonyl)oxypropylphosphonic acid;BM-1252;HY-109185;4-PIPERIDINECARBOXYLIC ACID, 1-((3R)-3-((4-(((4-(4-(3-(2-(4-CHLOROPHENYL)-5-METHYL-1-(1-METHYLETHYL)-4-(METHYLSULFONYL)-1H-PYRROL-3-YL)-5-FLUOROPHENYL)-1-PIPERAZINYL)PHENYL)AMINO)SULFONYL)-2-((TRIFLUOROMETHYL)SULFONYL)PHENYL)AMINO)-4-(PHENYLTHIO)BUTYL)-, 3-PHOSPHONOPROPYL ESTER;GTPL13069;G18014;SCHEMBL15872908;Bcl-2/Bcl-XL Inhibitor APG-1252;CHEMBL4802151;CS-0116458;UNII-317UBD60ML;BDBM50590322;1619923-36-2;APG 1252;NSC-835773;APG-1252;

标识符

InChIKey:
QIOCQCYXBYUYLH-YACUFSJGSA-N
Inchi:
1S/C57H66ClF4N6O11PS4/c1-38(2)68-39(3)55(82(4,73)74)53(54(68)40-11-13-43(58)14-12-40)42-33-44(59)35-48(34-42)67-29-27-66(28-30-67)47-17-15-45(16-18-47)64-84(77,78)50-19-20-51(52(36-50)83(75,76)57(60,61)62)63-46(37-81-49-9-6-5-7-10-49)23-26-65-24-21-41(22-25-65)56(69)79-31-8-32-80(70,71)72/h5-7,9-20,33-36,38,41,46,63-64H,8,21-32,37H2,1-4H3,(H2,70,71,72)/t46-/m1/s1
SMILES:
ClC1C([H])=C([H])C(=C([H])C=1[H])C1=C(C2C([H])=C(C([H])=C(C=2[H])N2C([H])([H])C([H])([H])N(C3C([H])=C([H])C(=C([H])C=3[H])N([H])S(C3C([H])=C([H])C(=C(C=3[H])S(C(F)(F)F)(=O)=O)N([H])[C@@]([H])(C([H])([H])SC3C([H])=C([H])C([H])=C([H])C=3[H])C([H])([H])C([H])([H])N3C([H])([H])C([H])([H])C([H])(C(=O)OC([H])([H])C([H])([H])C([H])([H])P(=O)(O[H])O[H])C([H])([H])C3([H])[H])(=O)=O)C([H])([H])C2([H])[H])F)C(=C(C([H])([H])[H])N1C([H])(C([H])([H])[H])C([H])([H])[H])S(C([H])([H])[H])(=O)=O

Pelcitoclax(1619923-36-2)物化性质

计算特性

  • 精确分子量 : 1280.3034690g/mol
  • 氢键供体数量 : 4
  • 氢键受体数量 : 21
  • 可旋转化学键数量 : 24
  • 同位素质量 : 1280.3034690g/mol
  • 重原子数量 : 84
  • 复杂度 : 2490
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 1
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 7.5
  • 拓扑分子极性表面积 : 275

Pelcitoclax(1619923-36-2)推荐厂家 更多厂家(2)

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上海超岚化工科技中心 13301690235linda 3027278462
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MedChemExpress(MCE 中国) 13611715263
021-58955995
MCE生命科学试剂 2881321772
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