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名称

LEQ506, Smoothened 同源物拮抗剂

分子类型

小分子

英文别名

2-PYRAZINEMETHANOL, 5-((2R)-4-(4,5-DIMETHYL-6-(PHENYLMETHYL)-3-PYRIDAZINYL)-2-METHYL-1-PIPERAZINYL)-.ALPHA.,.ALPHA.-DIMETHYL- | 6SJX1T5HJD | 2-[5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol | NVP-LEQ506 |

英文名称

LEQ506

货号

L650147-5mg

包装规格

5mg

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

LEQ506 is a second-generation inhibitor of smoothened ( Smo ) with IC 50 s of 2 and 4 nM in human and mouse, respectively. In Vitro LEQ506 is a second-generation inhibitor of smoothened (Smo) with IC 50 s of 2 and 4 nM in human and mouse, respectively. LEQ506 inhibits Hedgehog (Hh) signaling in a human cell line (HEPM) as measured by the amount of Gli mRNA with an IC 50 ~6-fold lower than that of Compound 2. LEQ506 is an efficacious compound by consistently decreasing Gli1 mRNA by about 70 to 80%. LEQ506 shows a tendency to preferentially inhibit Gli1 rather than Ptch1 mRNA. LEQ506 (at 1%) is also an efficacious compound with an inhibition of 80 to 90% for Gli1 and of 60 to 70% for Ptch1. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Cell Assay DAOY cells are serum starved 16 h before experiments and subsequently incubated for 24 h with sonic Hedgehog (SHH) (50 nM) and LEQ506 at different concentrations . Cells are then washed twice with PBS and stored at -80°C until RNA isolation. Total RNA is isolated using the RNeasy Mini Kit. The amount and quality of extracted RNA are determined using the 2100 Bioanalyzer. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Form:Solid IC50& Target:IC50: 2 nM (human smo), 4 nM (mouse smo)

生化机理

LEQ506 是第二代平滑肌酶（Smo）抑制剂，在人和小鼠体内的 IC 50 s 分别为 2 和 4 nM。

CAS号

1204975-42-7

分子式

C25H32N6O

分子量

432.56 g/mol

PubChem编号

45100669

Isomeric SMILES

C[C@@H]1CN(CCN1C2=NC=C(N=C2)C(C)(C)O)C3=NN=C(C(=C3C)C)CC4=CC=CC=C4

IIUPAC Name

2-[5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol

INCHI

1S/C25H32N6O/c1-17-16-30(11-12-31(17)23-15-26-22(14-27-23)25(4,5)32)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-10,14-15,17,32H,11-13,16H2,1-5H3/t17-/m1/s1

InChi Key

POERAARDVFVDLO-QGZVFWFLSA-N

Smiles

CC1CN(CCN1C2=NC=C(N=C2)C(C)(C)O)C3=NN=C(C(=C3C)C)CC4=CC=CC=C4

PubChem CID

45100669

关联CAS

1204975-42-7

MeSH Entry Terms

NVP-LEQ506

溶解性

DMSO : ≥ 100 mg/mL (231.18 mM)

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

432.264 Da

单同位素质量Monoisotopic Mass

432.264 Da

拓扑极表面积Topological Polar Surface Area

78.300 Å²

重原子数Heavy Atom Count

形式电荷Formal Charge

复杂度Complexity

597.000

同位素原子数Isotope Atom Count

共价键合单元计数Covalently-Bonded Unit Count

XLogP3

2.900

ALogP

2.9

作用类型

拮抗剂

作用机制

Smoothened 同源物拮抗剂

Safety

「No Dangerous Attributes」

「No upstream and downstream information yet」

Technical Documents

「No technical documents」

Articles

「No related articles yet」

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