461443-59-4 (4-[4-[[(3R)-1-丁基-3-[(R)-环己基羟基甲基]-2,5-二氧代-1,4,9-三氮杂螺[5.5]十一烷-9-基]甲基]苯氧基]苯甲酸,Aplaviroc)

CAS号:
461443-59-4
中文名称:
4-[4-[[(3R)-1-丁基-3-[(R)-环己基羟基甲基]-2,5-二氧代-1,4,9-三氮杂螺[5.5]十一烷-9-基]甲基]苯氧基]苯甲酸
英文名称:
Aplaviroc
分子式:
C33H43N3O6
分子量:
577.711029291153
简介:
Aplaviroc (AK 602),SDP的一个衍生物,是 CCR5 的拮抗剂,其对 HIV-1Ba-L, HIV-1JRFL 和 HIV-1MOKW 的 IC50 值为 0.1-0.4 nM。

4-[4-[[(3R)-1-丁基-3-[(R)-环己基羟基甲基]-2,5-二氧代-1,4,9-三氮杂螺[5.5]十一烷-9-基]甲基]苯氧基]苯甲酸(461443-59-4)名称与标识符

名称

中文别名:
4-[4-[[(3R)-1-丁基-3-[(R)-环己基羟基甲基]-2,5-二氧代-1,4,9-三氮杂螺[5.5]十一烷-9-基]甲基]苯氧基]苯甲酸;
英文别名:
Aplaviroc;AK 602;GSK 873140;GW 873140;ONO 4128;4-[4-[[(3R)-1-Butyl-3-[(R)-cyclohexylhydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undec-9-yl]methyl]phenoxy]benzoic acid;GW873140;PG9-apl conjugate;AK 602;GSK 873140;GW 873140;AK602;AC-31372;461443-59-4;Benzoic acid, 4-[4-[[1-butyl-3-[(R)-cyclohexylhydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undec-9-yl]methyl]phenoxy]- & Soluble CD4;Aplaviroc [INN];674782-28-6;4-(4-(((3R)-1-butyl-3-((R)-cyclohexylhydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro(5.5)undecan-9-yl)methyl)phenoxy)benzoic acid;4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;4-((4-(((3R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methyl)-2,5-dioxo-1,4,9-triazaspiro(5.5)undec-9-yl)methyl)phenyl)oxy)benzoic acid hydrochloride;ONO-4128;4-[4-[[(9R)-11-butyl-9-[(R)-cyclohexyl(hydroxy)methyl]-7,10-dioxo-3,8,11-triazaspiro[5.5]undecan-3-yl]methyl]phenoxy]benzoic acid;2G12 antibody-aplaviroc conjugate;AK-602;Benzoic acid, 4-(4-(((3R)-1-butyl-3-((R)-cyclohexylhydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro(55)undec-9-yl)methyl)phenoxy)-;PG16 antibody-aplaviroc conjugate;UNII-98B425P30V;mAB PG16-apl conjugate;4-(4-{[(3R)-1-butyl-3-[(R)-cyclohexylhydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl}phenoxy)benzoic acid;DTXSID6047317;CHEMBL1668019;BA166505;NCGC00247933-01;CD4-IgG-apl conjugate;Trastuzumab-aplaviroc conjugate;SCHEMBL4577096;CHEMBL1255794;4-(4-(((3R)-1-butyl-3-((R)-cyclohexyl-hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro(5.5)undecan-9-yl)methyl)phenoxy)benzoic acid;b12 antibody-aplaviroc conjugate;4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;GSK-87314;4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl)phenoxy)benzoic acid hydrochloride;BCP22462;mAB b12-apl conjugate;DTXCID4027317;GW-873140;AKOS040741156;Trastuzumab antibody conjugated with aplaviroc;APLAVIROC [MI];DA-61166;HY-17450;4-(4-{[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl}phenoxy)benzoic acid;Benzoic acid, 4-[4-[[1-butyl-3-[(R)-cyclohexylhydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undec-9-yl]methyl]phenoxy]-;98B425P30V;4-(4-(((3R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methyl)-2,5-dioxo-1,4,9-triazaspiro(5.5)undecan-9-yl)methyl)phenoxy)benzoic acid;DB06497;Q4779956;mAB PG9-aplaviroc conjugate;CD4-IgG aplaviroc conjugate;BDBM50336345;aplavirocum;rac-4-(4-((1-butyl-3-(cyclohexyl(hydroxy)methyl)-2,5-dioxo-1,4,9-triazaspiro(5.5)undec-9-yl)methyl)phenoxy)benzoic acid;GTPL805;GSK873140;CS-0008289;GSK-873140;APLAVIROC [WHO-DD];mAb 2G12-apl conjugate;

标识符

InChIKey:
GWNOTCOIYUNTQP-FQLXRVMXSA-N
Inchi:
1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
SMILES:
O[C@H](C1CCCCC1)[C@@H]1C(N(CCCC)C2(C(N1)=O)CCN(CC1C=CC(=CC=1)OC1C=CC(C(=O)O)=CC=1)CC2)=O

4-[4-[[(3R)-1-丁基-3-[(R)-环己基羟基甲基]-2,5-二氧代-1,4,9-三氮杂螺[5.5]十一烷-9-基]甲基]苯氧基]苯甲酸(461443-59-4)物化性质

实验特性

  • 密度 : 1.29

计算特性

  • 精确分子量 : 577.31518610g/mol
  • 氢键供体数量 : 3
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 10
  • 同位素质量 : 577.31518610g/mol
  • 重原子数量 : 42
  • 复杂度 : 915
  • 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) : 3.1
  • 拓扑分子极性表面积 : 119Ų

4-[4-[[(3R)-1-丁基-3-[(R)-环己基羟基甲基]-2,5-二氧代-1,4,9-三氮杂螺[5.5]十一烷-9-基]甲基]苯氧基]苯甲酸(461443-59-4)安全信息

4-[4-[[(3R)-1-丁基-3-[(R)-环己基羟基甲基]-2,5-二氧代-1,4,9-三氮杂螺[5.5]十一烷-9-基]甲基]苯氧基]苯甲酸(461443-59-4)推荐厂家 更多厂家(8)

4-[4-[[(3R)-1-丁基-3-[(R)-环己基羟基甲基]-2,5-二氧代-1,4,9-三氮杂螺[5.5]十一烷-9-基]甲基]苯氧基]苯甲酸(461443-59-4)相关文献