497223-25-3 ((Cenicriviroc)

CAS号:
497223-25-3
英文名称:
Cenicriviroc
分子式:
C41H52N4O4S
分子量:
696.940989494324
简介:
Cenicriviroc (TAK-652) 是一种可口服的 CCR2/CCR5 双重拮抗剂,同时可抑制 HIV-1 和 HIV-2,具有显著的抗炎、抗感染的功效。

Cenicriviroc(497223-25-3)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]-;Cenicriviroc;1-Benzazocine-5-carboxamide, 8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-[4- [(S)-[(1-propyl-1H-im;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]-;TAK652;TAK-652;TBR652;TBR-652;(-)-8-[4-(2-Butoxyethoxy)phenyl]-1-isobutyl-N-[4-[[(1-propyl-1H-imidazol-5-yl)methyl]sulfinyl]phenyl]-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide;TB 652;Tobira;TBR 652;15C116UA4Y;(S,E)-8-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-N-(4-(((1-propyl-1H-imidazol-5-yl)methyl)sulfinyl)phenyl)-1,2,3,4-tetrahydrobenzo[b]azocine-5-carboxamide;TAK 652;(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;CVC;cenicrivirocum;(-)-8-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-n-(4-(((1-p;SCHEMBL3157768;Cenicriviroc [USAN:INN];UNII-15C116UA4Y;EX-A1608;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-(4-{(S)-[(1-propyl-1H-imidazol-5-yl)methyl]sulfinyl}phenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide;497223-25-3 (free base);Cenicriviroc [INN];DA-51767;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)-;(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;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)-;(-)-8-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-n-(4-(((1-propyl-1H-imidazol-5-yl)methyl)sulfinyl)phenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide;CHEBI:149636;Cenicriviroc?;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)-1-benzazocine-5-carboxamide;CHEMBL2110727;BDBM50306033;TAK-652; TBR-652;MFCD28502076;SCHEMBL3157748;DB11758;Q5058846;D09878;Cenicriviroc; 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]- (9CI, ACI); 8-[4-(2-Butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-[4-[(S)-[(1-pro;CENICRIVIROC [USAN];AKOS027250788;AC-31368;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;497223-25-3;CS-6148;CENICRIVIROC [WHO-DD];8-(4-(2-(BUTOXY)ETHOXY)PHENYL)-1-(2-METHYLPROPYL)-N-(4-((S)-((1-PROPYL-1H-IMIDAZOL-5-YL)METHYL)SULFINYL)PHENYL)-1,2,3,4-TETRAHYDRO-1-BENZAZOCINE-5-CARBOXAMIDE;BDBM50422828;Cenicriviroc (USAN/INN);AS-35184;HY-14882;1-Benzazocine-5-carboxamide, 8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-[4-[[(1-propyl-1H-imidazol-5-yl)methyl]sulfinyl]phenyl]-, (5E)-;BC179068;s8512;

标识符

MDL:
MFCD28502076
InChIKey:
PNDKCRDVVKJPKG-WHERJAGFSA-N
Inchi:
1S/C41H52N4O4S/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/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1
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 |t:20|

Cenicriviroc(497223-25-3)物化性质

实验特性

  • PSA : 85.69
  • 溶解度 : Insuluble (7.7E-5 g/L) (25 ºC),
  • 密度 : 1.17±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 696.37126
  • 氢键供体数量 : 1
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 17
  • 同位素质量 : 696.37092733 g/mol
  • 重原子数量 : 50
  • 复杂度 : 1060
  • 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 : 1
  • 疏水参数计算参考值(XlogP) : 7.5
  • 拓扑分子极性表面积 : 105
  • 分子量 : 696.9

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