497223-28-6 ((Cenicriviroc Mesylate)

CAS号:
497223-28-6
英文名称:
Cenicriviroc Mesylate
分子式:
C42H56N4O7S2
分子量:
793.046648979187
简介:
Cenicriviroc Mesylate (TAK-652 Mesylate) 是一种双重 CCR2/CCR5 拮抗剂,同时可抑制 HIV-1 和 HIV-2,具有显著的抗炎、抗感染的功效。

Cenicriviroc Mesylate(497223-28-6)名称与标识符

名称

英文别名:
1-Benzazocine-5-carboxamide,8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-[4-[(S)-[(1-propyl-1H-imidazol-5-yl)methyl]sulfinyl]phenyl]-,monomethanesulfonate;1-Benzazocine-5-carboxamide,8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-[4-[(S)-[(1-propyl-1H-imidaz;Cenicriviroc Mesylate;(5E)-8-[4-(2-Butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phe;TAK-652 Mesylate;TBR-652 Mesylate;Cenicriviroc mesylate (USAN);BCP29615;R96TV84T21;497223-28-6;D09879;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid;(S)-8-(4-(2-Butoxyethoxy)phenyl)-1-(2-methylpropyl)-N-(4-(((1-propyl-1H-imidazol- 5- yl)methyl)sulfinyl)phenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide monomethanesulfonate;Cenicriviroc mesylate [USAN];CS-0032631;AT24148;TAK652;CHEMBL2105686;HY-14882A;Cenicriviroc mesilate;AC-33239;BC179069;1-BENZAZOCINE-5-CARBOXAMIDE, 8-(4-(2-BUTOXYETHOXY)PHENYL)-1,2,3,4-TETRAHYDRO-1-(2-METHYLPROPYL)-N-(4-((S)-((1-PROPYL-1H-IMIDAZOL-5-YL)METHYL)SULFINYL)PHENYL)-, METHANESULFONATE (1:1);SCHEMBL3459511;CENICRIVIROC MESILATE [WHO-DD];TBR-652 Mesylate; TAK-652 Mesylate;1-Benzazocine-5-carboxamide, 8-(4-(2-butoxyethoxy)phenyl)-1,2,3,4-tetrahydro-1-(2- methylpropyl)-N-(4-((S)-((1-propyl-1H-imidazol-5-yl)methyl)sulfinyl)phenyl)-, methanesulfonate (1:1);DA-72076;MS-31460;(S)-8-(4-(2-BUTOXYETHOXY)PHENYL)-1-(2-METHYLPROPYL)-N-(4-(((1-PROPYL-1H-IMIDAZOL-5-YL)METHYL)SULFINYL)PHENYL)-1,2,3,4-TETRAHYDRO-1-BENZAZOCINE-5-CARBOXAMIDE MONOMETHANESULFONATE;TBR 652;UNII-R96TV84T21;Q27287993;SCHEMBL3459507;EX-A3353;TBR-652;TAK-652;

标识符

MDL:
MFCD28502077
InChIKey:
IXPBPUPDRDCRSY-WNRKZQPVSA-N
Inchi:
1S/C41H52N4O4S.CH4O3S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2;1-5(2,3)4/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46);1H3,(H,2,3,4)/b34-26+;
SMILES:
S(CC1=CN=CN1CCC)(C1C=CC(=CC=1)NC(C1=CC2C=C(C3C=CC(=CC=3)OCCOCCCC)C=CC=2N(CCC1)CC(C)C)=O)=O.S(C)(=O)(=O)O |t:20|

Cenicriviroc Mesylate(497223-28-6)物化性质

计算特性

  • 精确分子量 : 792.35904249g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 17
  • 同位素质量 : 792.35904249g/mol
  • 重原子数量 : 55
  • 复杂度 : 1150
  • 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 : 1
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 2
  • 拓扑分子极性表面积 : 168

Cenicriviroc Mesylate(497223-28-6)安全信息

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