150378-17-9 (茚地那韦,Indinavir)

CAS号:
150378-17-9
中文名称:
茚地那韦
英文名称:
Indinavir
分子式:
C36H47N5O4
分子量:
613.789489030838
简介:
Indinavir (MK-639 free base) 是一种口服有效并且具有选择性的 HIV-1 蛋白酶抑制剂,其对PR 的 Ki 值为 0.54 nM。Indinavir 可通过抑制基质金属蛋白酶-2 水解的激活,抗血管生成以及促癌细胞凋亡来发挥抗癌活性。Indinavir 也是一种 SARS-CoV 3CLpro 抑制剂。

茚地那韦(150378-17-9)名称与标识符

名称

中文别名:
茚地那韦;(1(1S,2R),5(S))-2,3,5-三脱氧-N-(2,3-二氢-2-羟基-1H-茚-1-基)-5-[2-[[(1,1-二甲基乙基)氨基]羰基]-4-(3-吡啶甲基)-1-哌嗪基]-2-(苯甲基)-D-赤式-戊酰胺;硫酸茚地那韦;[1(1S,2R),5(S)]-2,3,5-三去氧-N-(2,3-二氢-2-羟基.1H-茚-1-基)-5-[2-[[(1,1-二甲基乙基)氨基]羰基]-4-(3-吡啶基甲基)-1-哌嗪基]-2-(苯基甲基)-D-赤式-戊酰胺;吲地纳韦;吲地那韦;
英文别名:
Indinavir;(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-pentonamide;H-Gly-Trp-Thr-Leu-Asn-Ser-Ala-Gly-Tyr-Leu-Leu-Gly-Pro-Arg-His-Tyr-Ile-Asn-Leu-Ile-Thr-Arg-Gln-Arg-Tyr-Nh2;Indinavir See I525000;(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl);(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tertbutyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide;L735524;L-735524;MK639;MK-639;N-[2(R)-hydroxy-1(S)-indanyl]-5-{[2(S)-tert-butylaminocarbonyl]-4-(3-pyridylmethyl)piperazino}-4(S)-hydroxy-2(R)-phenylmethylpentanamide;Indinavir&Int.;MK-639:Cfixivan;(1(1S,2R)5(S))-2,3,5-TRIDEOXY-N-(2,3-DIHYDRO-2HYDROXY-1H-INDEN-1-YI)-;[I(1S,2R),5(S)]-2,3,5-Trideoxy-N-(2,3.Dihydro-2-hydrox-Lh-inden-1-y1)-5-[2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-D-erythro-pentonamide;Indinavir & IL-28A;HY-B0689;D-erythro-Pentonamide, 2,3,5-trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-, (1(1S,2R),5(S))-;INDINAVIR [INN];NCGC00159460-03;UNII-9MG78X43ZT;1sgu;KS-5060;BDBM517;Indinavir & Interferon lambda-2;Indinavir (*1:1 Sulfate salt*);2bpx;AC-20034;BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE;BIDD:GT0378;J-008694;Indinavir & Interferon lambda-3;AB00698241-07;D-erythro-Pentonamide, 2,3,5-trideoxy-N-((1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-((2S)-2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-;2avs;NCGC00159460-13;BDBM50067593;Indinavir System Suitability;1sdt;Indinavir & IL-28B;INDINAVIR [MI];1sdu;Indinavir & Interleukin 28B;Indinavir & Interleukin 28A;2avo;1hsg;1sdv;N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY;2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,3,5-trideoxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-D-erythro-pentonamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (non-preferred name);AM84463;L-735, 524;Propolis+Indinavir;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide;Indinavir [USAN:INN:BAN];(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide;Indinavir & IFNL3;1hsh;2,3,5-Trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-D-erythro-pentonamide sulfate;SCHEMBL6317;1k6c;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-[(pyridin-3-yl)methyl]piperazine-2-carboxamide;L735,524;CHEBI:44032;Indinavir, 19;Compound J;BIDD:PXR0141;Indinavir & IFNL1;NCGC00159460-01;Crixivan;DB00224;NCGC00159460-10;2avv;Indinavir & IL-29;RS-253;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide;150378-17-9;N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE;Indinavir & IFNL2;AKOS000280989;Propolis & 4-Hydroxy-N-(2-hydroxy-2,3-dihydro-1H-1-indanyl)-N'-(1,1-dimethylethyl)-2-phenylmethyl-5-[4-(3-pyridylmethyl)-1-piperzinyl]hexanediamide;Indinavir anhydrous;INDINAVIR [WHO-DD];GTPL12684;AT13874;DTXSID4043802;Indinavir & Interleukin 29;C07051;Indinavir & Interferon lambda-1;Q425490;L 735,524;9MG78X43ZT;(.ALPHA.R,.GAMMA.S,2S)-.ALPHA.-BENZYL-2-(TERT-BUTYLCARBAMOYL)-.GAMMA.-HYDROXY-N-((1S,2R)-2-HYDROXY-1-INDANYL)-4-(3-PYRIDYLMETHYL)-1-PIPERAZINEVALERAMIDE;D-erythro-Pentonamide, 2,3,5-trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-;EN300-19767270;(S)-1-((2S,4R)-4-benzyl-2-hydroxy-5-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-ylamino)-5-oxopentyl)-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide;1c6y;Crixivan (TM);CHEMBL115;BRD-K33226500-001-01-0;Indinavir?;

标识符

MDL:
MFCD00866938
InChIKey:
CBVCZFGXHXORBI-PXQQMZJSSA-N
Inchi:
1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
SMILES:
O[C@@H](C[C@@H](CC1C=CC=CC=1)C(N[C@H]1C2C=CC=CC=2C[C@H]1O)=O)CN1CCN(CC2C=NC=CC=2)C[C@H]1C(NC(C)(C)C)=O

茚地那韦(150378-17-9)物化性质

实验特性

  • LogP : 3.52450
  • PSA : 118.03000
  • 折射率 : 1.636
  • 沸点 : 877.9°C at 760 mmHg
  • 熔点 : 150-159°C
  • 闪点 : 484.7 °C
  • 比旋光度 : +24.1° (c=0.0133, chloroform)
  • 密度 : 1.25

计算特性

  • 精确分子量 : 613.36300
  • 氢键供体数量 : 4
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 14
  • 同位素质量 : 613.362805
  • 重原子数量 : 45
  • 复杂度 : 952
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 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) : 2.8
  • 互变异构体数量 : 4
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 118

茚地那韦(150378-17-9)国际标准相关数据

EINECS:
None

茚地那韦(150378-17-9)推荐厂家 更多厂家(22)

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