CAS 140462-76-6|[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid hydrochloride|Olopatadine hydrochloride|Pataday|Opatanol|2-[...

基本信息

化学结构

分子式

C₂₁H₂₄ClNO₃

分子量

373.87316

精确质量

373.14447131

电荷

InChI

InChI=1S/C21H23NO3.ClH/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24;/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24);1H/b18-8-;

InChIKey

HVRLZEKDTUEKQH-NOILCQHBSA-N

Canonic Smiles

CN(CC/C=C/1\c2cc(ccc2OCc2c1cccc2)CC(=O)O)C.Cl

Isomeric Smiles

C\1(=C/CCN(C)C)/c2c(OCc3c1cccc3)ccc(c2)CC(=O)O.Cl

计算属性

JChem

Acid pKa

3.7840304

质子受体

质子供体

LogD (pH = 5.5)

0.74022824

LogD (pH = 7.4)

0.74543273

Log P

0.7462555

摩尔折射率

109.5524

极化性

38.300964

极化表面积

49.77

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

PatanaseOlopatadine hydrochloridePatadayOpatanolAllelockPatanol SOlopatadine HydrochloridePatanolKW 4679ALO 4943A(11Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic AcidHydrochloride

IUPAC标准名

2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid hydrochloride 2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid hydrochloride

IUPAC传统名

[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid hydrochloride 2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid hydrochloride [(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid hydrochloride

名称和标识

数据登录号

CAS号

140462-76-6

PubChem CID

5282402

PubChem SID

162037964

数据登录号

化合物性质

安全信息

保存条件

-20°C

Refrigerator

MSDS下载

下载链接

产品相关信息

成盐信息

hydrochloride

HCl

下载链接

Antiallergic agent

Used in the treatment of allergic rhinitis, urticaria, allergic conjunctivitis and asthma

药理学性质

Mediator release inhibitor

Histamine H1-receptor antagonist,

化合物性质

分子相关蛋白质

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分子图谱

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描述信息

Selleck Chemicals

S2494

Research Area: Immunology
Biological Activity:
Olopatadine hydrochloride(Opatanol) is a histamine blocker and mast cell stabilizer with an IC50 of 559 µM for the release of histamine. Evaluation of the interaction of olopatadine with histamine receptors revealed a relatively high affinity for the H1 receptor (Ki = 31.6 nM, pKi = 7.5 ± 0.1) but lower affinities for H2 receptors (Ki = 100 µM, pKi = 4.0 ± 0.19) and H3 receptors (Ki = 79.4 µM, pKi = 4.1 ± 0.16,). The H1 selectivity of olopatadine was superior to that of other ocularly used anti-histamines studied, such as ketotifen, levocabastine, antazoline and pheniramine. [1][2]

TRC

O575000

Dual acting histamine H1-receptor antagonist and mast cell stabilizer. Antiallergic; antihistaminic.

描述信息

参考文献

PubChem文献

数据源提供

• Sharif NA et al. J Pharmacol Exp Ther. 1996 Sep

• Abelson, M.B., et al.: Am. J. Ophthalmol., 125, 797 (1995)

• Sharif, N.A., et al.: J. Pharmacol. Exp. Ther., 278, 1252 (1995)

• Kamei, C., et al.: Arzneim.-Forsch., 45, 1005 (1995)

• Ikemura, T. et al., Int. Arch. Allergy Appl. Immunol., 1996, 110, 57; 64, (pharmacol)

• Eur. Pat., 1987, Kyowa Hakko Kogyo, 235 796; CA, 108, 167330, (synth, pharmacol)

• Berdy, G.J. et al., Clin. Ther., 2000, 22, 826-833; 2001, 23, 1272-1280, (pharmacol)

• Ikeda, K. et al., Int. Arch. Allergy Appl. Immunol., 1995, 106, 157, (pharmacol)

• Oshima, E. et al., J. Med. Chem., 1992, 35, 2074, (synth, cryst struct, pharmacol)

• Sharif, N.A. et al., J. Pharmacol. Exp. Ther., 1996, 278, 1252, (pharmacol)

参考文献

生物活性

PubChem BioAssay

生物活性

数据来源

产品目录

学术数据

名称和标识

别名

IUPAC标准名

IUPAC传统名

数据登录号

CAS号

PubChem CID

PubChem SID

描述信息

S2494

O575000

Dual acting histamine H1-receptor antagonist and mast cell stabilizer. Antiallergic; antihistaminic.

参考文献

PubChem文献

数据源提供

• Sharif NA et al. J Pharmacol Exp Ther. 1996 Sep

• Abelson, M.B., et al.: Am. J. Ophthalmol., 125, 797 (1995)

• Sharif, N.A., et al.: J. Pharmacol. Exp. Ther., 278, 1252 (1995)

• Kamei, C., et al.: Arzneim.-Forsch., 45, 1005 (1995)

• Ikemura, T. et al., Int. Arch. Allergy Appl. Immunol., 1996, 110, 57; 64, (pharmacol)

• Eur. Pat., 1987, Kyowa Hakko Kogyo, 235 796; CA, 108, 167330, (synth, pharmacol)

• Berdy, G.J. et al., Clin. Ther., 2000, 22, 826-833; 2001, 23, 1272-1280, (pharmacol)

• Ikeda, K. et al., Int. Arch. Allergy Appl. Immunol., 1995, 106, 157, (pharmacol)

• Oshima, E. et al., J. Med. Chem., 1992, 35, 2074, (synth, cryst struct, pharmacol)

• Sharif, N.A. et al., J. Pharmacol. Exp. Ther., 1996, 278, 1252, (pharmacol)

生物活性

PubChem BioAssay

化合物性质

安全信息

保存条件

-20°C

Refrigerator

MSDS下载

下载链接

产品相关信息

成盐信息

hydrochloride

HCl

下载链接

Antiallergic agent

Used in the treatment of allergic rhinitis, urticaria, allergic conjunctivitis and asthma

药理学性质

Mediator release inhibitor

Histamine H1-receptor antagonist,

化合物信息

ID:73044