1252637-35-6 (Petesicatib | Cathepsin,Petesicatib)

CAS号:
1252637-35-6
中文名称:
Petesicatib | Cathepsin
英文名称:
Petesicatib
分子式:
C25H23F6N5O4S
分子量:
603.536645174026
简介:
Petesicatib 是一种 cathepsin S 抑制剂,可用于免疫疾病研究。

Petesicatib | Cathepsin(1252637-35-6)名称与标识符

名称

英文别名:
Petesicatib;RG7625;A26QO95U37;Petesicatib [USAN];Petesicatib (USAN);RO5459072;Petesicatib [INN];Petesicatib [USAN:INN];GTPL9855;KXAAIORSMACJSI-AEFFLSMTSA-N;DB15297;D11376;(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide;(2s,4r)-4-[4-(1-methyl-1h-pyrazol-4-yl)-2-trifluoromethyl-be;(2S,4R)-N-(1-cyanocyclopropyl)-4-(4-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)benzenesulfonyl)-1-(1-(trifluoromethyl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide;PETESICATIB [WHO-DD];CS-0033436;(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)benzenesulfonyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide;(2S,4R)-N-(1-cyanocyclopropyl)-4-(4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl)sulfonyl-1-(1-(trifluoromethyl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide;(4R)-N-(1-Cyanocyclopropyl)-4-((4-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl)sulfonyl)-1-((1-(trifluoromethyl)cyclopropyl)carbonyl)-L-prolinamide;RG-7625;EX-A3136;DA-66593;AT32881;AKOS040742388;2-Pyrrolidinecarboxamide, N-(1-cyanocyclopropyl)-4-((4-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl)sulfonyl)-1-((1-(trifluoromethyl)cyclopropyl)carbonyl)-, (2S,4R)-;MS-30641;UNII-A26QO95U37;RO-5459072;SCHEMBL700776;(2s,4r)-4-[4-(1-methyl-1h-pyrazol-4-yl)-2-trifluoromethyl-benzenesulfonyl]-1-(1-trifluoromethyl-cyclopropanecarbonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide;CHEMBL4297638;(2S,4R)-N-(1-CYANOCYCLOPROPYL)-4-(4-(1-METHYL-1H-PYRAZOL-4-YL)-2-(TRIFLUOROMETHYL)BENZENESULFONYL)-1-(1-(TRIFLUOROMETHYL)CYCLOPROPANE-1-CARBONYL)PYRROLIDINE-2-CARBOXAMIDE;HY-109069;petesicatibum;1252637-35-6;

标识符

InChIKey:
KXAAIORSMACJSI-AEFFLSMTSA-N
Inchi:
1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1
SMILES:
S(C1C=CC(C2C=NN(C)C=2)=CC=1C(F)(F)F)([C@@H]1C[C@@H](C(NC2(C#N)CC2)=O)N(C1)C(C1(C(F)(F)F)CC1)=O)(=O)=O

Petesicatib | Cathepsin(1252637-35-6)物化性质

计算特性

  • 精确分子量 : 603.13749438g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 6
  • 同位素质量 : 603.13749438g/mol
  • 重原子数量 : 41
  • 复杂度 : 1230
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 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) : 2.6
  • 拓扑分子极性表面积 : 134

Petesicatib | Cathepsin(1252637-35-6)安全信息

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