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名称

AZD5991, MCL1 凋亡调节因子抑制剂；BCL2 家族成员

分子类型

小分子

英文别名

2143061-82-7 | AZD 5991 | US10196404, Example 1 | A16880 | 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-2

英文名称

AZD5991

货号

A414091-1mg

包装规格

1mg

级别

Moligand™

浓度

≥98%

储存温度

-20°C储存

运输条件

超低温冰袋运输

产品介绍

Information AZD5991 AZD5991 is a macrocyclic MCL-1 inhibitor with sub-nanomolar affinity for MCL-1 (Ki = 0.13 nM). The binding affinity of AZD5991 is about 25-fold lower for mouse Mcl-1 vs. human Mcl-1 but only four-fold lower for rat Mcl-1. Targets Mcl-1 (Cell-free assay); Mcl-1 (Cell-free assay) 0.13 nM(Ki); 0.7 nM In vitro AZD5991 is a potent and direct inhibitor of Mcl-1 with high selectivity versus other Bcl-2 family proteins. AZD5991 binds directly to Mcl-1 and induces rapid apoptosis in cancer cells, most notably myeloma and acute myeloid leukemia (GI50 In vivo AZD5991 shows potent antitumor activity in vivo with complete tumor regression in several models of multiple myeloma and acute myeloid leukemia after a single tolerated dose as monotherapy or in combination with bortezomib or venetoclax. In these in vivo studies, the cytotoxic activity of AZD5991 tightly correlates with induction of the mitochondrial apoptotic pathway as evidenced by cleavage of caspase-3 and PARP. Cell Research(from reference) Cell lines：MOLP-8 cells Concentrations：0-500 nM Incubation Time：30 min

生化机理

AZD5991 是一种大环 MCL-1 抑制剂，对 MCL-1 的亲和力低于纳摩尔（Ki = 0.13 nM）。AZD5991 与小鼠 Mcl-1 的结合亲和力比与人类 Mcl-1 的结合亲和力低约 25 倍，但与大鼠 Mcl-1 的结合亲和力仅低 4 倍。

CAS号

2143010-83-5

分子式

C35H34ClN5O3S2

分子量

672.26 g/mol

PubChem编号

131634760

Isomeric SMILES

CC1=C2C(=NN1C)CSCC3=NN(C(=C3)CSC4=CC5=CC=CC=C5C(=C4)OCCCC6=C(N(C7=C6C=CC(=C27)Cl)C)C(=O)O)C

IIUPAC Name

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

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)

InChi Key

KBQCEQAXHPIRTF-UHFFFAOYSA-N

Smiles

CC1=C2C(=NN1C)CSCC3=NN(C(=C3)CSC4=CC5=CC=CC=C5C(=C4)OCCCC6=C(N(C7=C6C=CC(=C27)Cl)C)C(=O)O)C

溶解性

Solubility (25°C) In vitro DMSO: 100 mg/mL (148.75 mM); Water: Insoluble; Ethanol: Insoluble;

氢键供体数Hydrogen Bond Donor Count

氢键受体数Hydrogen Bond Acceptor Count

可旋转键计数Rotatable Bond Count

精确质量Exact Mass

671.179 Da

单同位素质量Monoisotopic Mass

671.179 Da

拓扑极表面积Topological Polar Surface Area

138.000 Å²

重原子数Heavy Atom Count

形式电荷Formal Charge

复杂度Complexity

1060.000

同位素原子数Isotope Atom Count

共价键合单元计数Covalently-Bonded Unit Count

XLogP3

6.800

Reaxy-Rn

31971112

作用类型

抑制剂

作用机制

MCL1 凋亡调节因子抑制剂；BCL2 家族成员

Safety

「No Dangerous Attributes」

「No upstream and downstream information yet」

Technical Documents

「No technical documents」

Articles

「No related articles yet」

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