2143061-81-6 (AZD5991,AZD-5991)

结构式:
CAS号:
2143061-81-6
中文名称:
AZD5991
英文名称:
AZD-5991
分子式:
C35H34ClN5O3S2
分子量:
672.2592
简介:
AZD-5991 是一种有效的选择性 Mcl-1 抑制剂,FRET 实验检测的 IC50 为 0.7 nM, SPR 实验检测的 Kd 为 0.17 nM。

AZD5991(2143061-81-6)名称与标识符

名称

英文别名:
AZD5991;E3T5XXY9HX;A16880;E4W;17-Chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;US10196404, Example 1;US10196404, Example 2;US10196404, Example 3;BDBM333146;BCP23513;BCP30972;BCP30973;NSC807055;s8643;D;Unii-E3T5xxy9HX;AZD-5991;17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo[27.7.1.1?,?.0(1)(1),(1)?.0(1)?,(2)(1).0(2)?,(2)?.0(3)?,(3)?]octatriaconta-1(36),4(38),6,11,14,16(21),17,19,23,29(37),30,32,34-tridecaene-23-carboxylic acid;AZD5991S;2143010-83-5;AZD5991; AZD-5991; AZD 5991;CAS:2143061-81-6;2143061-82-7;SCHEMBL19472011;AZD-5991; AZD 5991;2143061-81-6 (free base);17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo[27.7.1.1,.0(1)(1),(1).0(1),(2)(1).0(2),(2).0(3),(3)]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;GLXC-20222;(Z)-16-chloro-11,21,25,61-tetramethyl-11H,21H,61H-10-oxa-4,8-dithia-1(7,3)-indola-2(4,3),6(3,5)-dipyrazola-9(3,1)-naphthalenacyclotridecaphane-12-carboxylic acid;EX-A2673;AZD-5991 (Racemate);HY-101533A;AZD 5991 (AZD5991);DA-61378;22H-9,4,8-(Metheniminomethyno)-14,20:26,23-dimetheno-10H,20H-pyrazolo[4,3-l][2,15,22,18,19]benzoxadithiadiazacyclohexacosine-32-carboxylic acid, 5-chloro-2,11,12,24,27,29-hexahydro-2,3,24,33-tetramethyl-, (3aS)-;(S)-16-Chloro-11,21,25,61-tetramethyl-11H,21H,61H-10-oxa-4,8-dithia-1(7,3)-indola-2(4,3),6(3,5)-dipyrazola-9(3,1)-naphthalenacyclotridecaphane-12-carboxylic acid;17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo[27.7.1.1,.0,.0,.0,.0,octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;17-Chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo(27.7.1.14.7.011,15.016,21.020,24.030,35)octatriaconta1(37),4(38),6,11,14,16,18,20,23,31,33,35-tridecaene-23-carboxylic acid;2143061-81-6;AZD 5991 S-enantiomer ;AZD5991 S-enantiomer;CHEMBL4297482;(S)-16-Chloro-11,21,25,61-tetramethyl-11H,21H,61H-10-oxa-4,8-dithia-1(7,3)-indola-2(4,3),6(3,5)-dipyrazola-9(3,1)-naphthalenacyclotridecaphane-12-carboxylicacid;AZD 5991;AZD-5991 Racemate;EX-A2673A;CS-0021671;CS-0077938;GTPL11783;DB14792;AKOS040732511;AZD 5991?;DA-50858;DTXSID601098260;DA-61379;AZD-5991 S-enantiomer;16-Chloro-11,21,25,61-tetramethyl-11H,21H,61H-10-oxa-4,8-dithia-1(7,3)-indola-2(4,3),6(3,5)-dipyrazola-9(3,1)-naphthalenacyclotridecaphane-12-carboxylic acid;AZD 5991 [WHO-DD];2143061-82-7;NSC-807055;G16511;HY-101533;

标识符

InChIKey:
KBQCEQAXHPIRTF-UHFFFAOYSA-N
Inchi:
1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43)
SMILES:
ClC1C([H])=C([H])C2C3C([H])([H])C([H])([H])C([H])([H])OC4=C([H])C(=C([H])C5=C([H])C([H])=C([H])C([H])=C45)SC([H])([H])C4=C([H])C(C([H])([H])SC([H])([H])C5C(=C(C([H])([H])[H])N(C([H])([H])[H])N=5)C=1C=2N(C([H])([H])[H])C=3C(=O)O[H])=NN4C([H])([H])[H]

AZD5991(2143061-81-6)物化性质

计算特性

  • 精确分子量 : 671.1791600 g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 1
  • 同位素质量 : 671.1791600 g/mol
  • 重原子数量 : 46
  • 复杂度 : 1060
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 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) : 6.8
  • 拓扑分子极性表面积 : 138
  • 分子量 : 672.3