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Product details

名称

PC945

分子类型

小分子

英文别名

Opelconazole | GLXC-25375 | (62 R,64 R)-62 -(2,4-difluorophenyl)-N-(4-fluorophenyl)-33 - methyl-4-oxa-2(1,4)-piperazina-8(1)-(1,2,4)triazola6(4,2)-oxolana-1(1),3(1,4)-dibenzenaoctaphane-14 - carboxamide | 4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-

英文名称

PC945

货号

P646490-5mg

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

PC945, a potent, long-acting antifungal triazole, possesses activity against a broad range of both azole-susceptible and azole-resistant strains of Aspergillus fumigatus . PC945 is also a potent, tightly binding inhibitor of A. fumigatus sterol 14α-demethylase activity, CYP51A and CYP51B , with IC 50 s of 0.23 μM and 0.22 μM, respectively In Vitro PC945 is a triazole antifungal designed for administration via inhalation. PC945 exhibits the most potent antifungal activity on azole-susceptible strain NCPF2010 with the MIC value of 0.063 µg/mL. MCE has not independently confirmed the accuracy of these methods. They are for reference only. In Vivo PC945 (0.56-14 μg/mouse; intranasal; daily for 7 days) substantially inhibits the incidence of rolling behavior . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Specific-pathogen-free A/J mice (male, 5 weeks old, pulmonary Aspergillus infection) Dosage: 0.56, 2.8, 14 μg/mouse (intranasal application of 0.016-, 0.08-, and 0.4-mg/ml suspensions, respectively) Administration: Intranasal; daily for 7 days Result: Substantially inhibited the incidence of rolling behavior. Form:Solid IC50& Target:fungal CYP51A 0.23 μM (IC 50 ) CYP51B 0.22 μM (IC 50 )

生化机理

PC945 是一种强效、长效抗真菌三唑类药物，对多种曲霉菌株均具有活性，包括对唑类敏感的菌株和对唑类耐药的菌株。PC945 还是烟曲霉甾醇 14α-demethase 的强效紧密结合抑制剂。

CAS号

1931946-73-4

分子式

C38H37F3N6O3

分子量

682.73 g/mol

PubChem编号

121383526

Isomeric SMILES

CC1=C(C=CC(=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)F)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F

IIUPAC Name

4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-(4-fluorophenyl)benzamide

INCHI

1S/C38H37F3N6O3/c1-26-18-33(46-16-14-45(15-17-46)32-9-2-28(3-10-32)37(48)44-31-7-4-29(39)5-8-31)11-13-36(26)49-21-27-20-38(50-22-27,23-47-25-42-24-43-47)34-12-6-30(40)19-35(34)41/h2-13,18-19,24-25,27H,14-17,20-23H2,1H3,(H,44,48)/t27-,38+/m1/s1

InChi Key

OSAMZQJKSCAOHA-CWRQMEKBSA-N

Smiles

CC1=C(C=CC(=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)F)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F

PubChem CID

121383526

关联CAS

1931946-73-4

溶解性

DMSO : 100 mg/mL (146.47 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

682.288 Da

单同位素质量Monoisotopic Mass

682.288 Da

拓扑极表面积Topological Polar Surface Area

84.800 Å²

重原子数Heavy Atom Count

形式电荷Formal Charge

复杂度Complexity

1090.000

同位素原子数Isotope Atom Count

共价键合单元计数Covalently-Bonded Unit Count

XLogP3

6.400

Safety

「No Dangerous Attributes」

「No upstream and downstream information yet」

Technical Documents

「No technical documents」

Articles

「No related articles yet」

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