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Product details

名称

KI696

分子类型

小分子

英文名称

KI696

货号

K650174-5mg

包装规格

5mg

级别

Moligand™

浓度

≥99%

储存温度

-20°C储存

运输条件

超低温冰袋运输

产品介绍

KI696 是一种干扰 Keap1/NRF2 相互作用的高亲和力探针。KI696 是有效、选择性的 KEAP1/NRF2 相互作用抑制剂。 KI696 is a high affinity probe that disrupts the Keap1/NRF2 interaction. KI696 is a potent and selective inhibitor of the KEAP1/NRF2 interaction.

生化机理

KI696 是一种能破坏 KEAP1/NRF2 相互作用的高亲和力探针。KI696 是 KEAP1 与 NRF2 相互作用的强效选择性抑制剂。

CAS号

1799974-70-1

分子式

C28H30N4O6S

分子量

550.63 g/mol

PubChem编号

118170767

Isomeric SMILES

C[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)[C@H](CC(=O)O)C4=CC5=C(C(=C4)OC)N(N=N5)C)C

IIUPAC Name

(3S)-3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1\u03bb6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid

INCHI

1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22+/m1/s1

InChi Key

ZDNGJXBUEQNFBQ-GCJKJVERSA-N

Smiles

CC1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)C(CC(=O)O)C4=CC5=C(C(=C4)OC)N(N=N5)C)C

PubChem CID

118170767

溶解性

DMSO : 50 mg/mL (90.81 mM; Need ultrasonic)

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

550.189 Da

单同位素质量Monoisotopic Mass

550.189 Da

拓扑极表面积Topological Polar Surface Area

132.000 Å²

重原子数Heavy Atom Count

形式电荷Formal Charge

复杂度Complexity

962

同位素原子数Isotope Atom Count

共价键合单元计数Covalently-Bonded Unit Count

XLogP3

3.5

Safety

「No Dangerous Attributes」

「No upstream and downstream information yet」

Technical Documents

「No technical documents」

Articles

「No related articles yet」

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