CAS 111974-72-2|ZD 5077| ICI-204636|(2E)-but-2-enedioic acid; 2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol; 2-[2-(4-{2-...

基本信息

化学结构

分子式

C₄₆H₅₄N₆O₈S₂

分子量

883.08636

精确质量

882.34445472

电荷

InChI

InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+

InChIKey

ZTHJULTYCAQOIJ-WXXKFALUSA-N

Canonic Smiles

OC(=O)/C=C/C(=O)O.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2

Isomeric Smiles

c1ccc2c(c1)N=C(c1c(S2)cccc1)N1CCN(CC1)CCOCCO.OC(=O)/C=C/C(=O)O.c12c(cccc1)N=C(c1c(S2)cccc1)N1CCN(CC1)CCOCCO

计算属性

Enamine提供

CLogP

2.99

质子供体

极化表面积

48.30

可自由旋转的化学键

JChem

极化表面积

48.30

质子供体

质子受体

可自由旋转的化学键

里宾斯基五规则

false

Log P

2.81

LogD (pH = 5.5)

1.24

LogD (pH = 7.4)

2.64

Acid pKa

15.12

摩尔折射率

114.09

极化性

42.75

LOG S

-4.27

数据来源

名称和标识

别名

ZD 5077 ICI-204636Quetiapine fumarateZM 2046362-(2-(4-(dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethanol hemifumarateQuetiapine hemifumarate saltQuetiapine fumarate2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol hemifumarateSeroquelKetipinorQuetiapine Fumarate

IUPAC标准名

(2E)-but-2-enedioic acid; 2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol; 2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol (2E)-but-2-enedioic acid; bis(2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol) bis(2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol); but-2-enedioic acid (2E)-but-2-enedioic acid; bis(2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol)

IUPAC传统名

2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethanol; fumaric acid; quetiapine fumaric acid; bis(quetiapine) butenedioic acid; bis(quetiapine) (2E)-but-2-enedioic acid; bis(2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol) bis(2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazin-1-yl)ethoxy]ethanol); fumaric acid

API名称

Quetiapine hemifumarate

名称和标识

数据登录号

CAS号

MDL号

PubChem SID

PubChem CID

DrugBank ID

数据登录号

化合物性质

产品相关信息

成盐信息

Fumarate

0.5 Fumarate

Empirical Formula (Hill Notation)

C21H25N3O2S · 0.5C4H4O4

纯度

≥98% (HPLC)

应用领域

Antipsychotic and neuroleptic agent

理化性质

外观

white to off-white powder

溶解度

DMSO: >10 mg/mL

药理学性质

生物活性机理

Specifically the D1 and D2 dopamine, the alpha 1 adrenoreceptor and alpha 2 adrenoreceptor, and 5-HT1A and 5-HT2 serotonin receptor

Antagonist of dopamine and serotonin receptors

化合物性质

分子相关蛋白质

暂无数据

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分子图谱

暂无数据

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描述信息

Selleck Chemicals

S1763

Research Area: Neurological Disease
Biological Activity:
Quetiapine fumarate(Seroquel) is an atypical antipsychotic used in the treatment of schizophrenia, bipolar I mania, bipolar II depression, bipolar I depression, and used off-label for a variety of other purposes, including insomnia and anxiety disorders.This means Quetiapine is dopamine, serotonin and adrenergic antagonist, anticholinergic substance and antihistamine. [1]

Sigma Aldrich

Q3638

Biochem/physiol Actions
Quetiapine hemifumarate is an atypical antipsychotic, a combined serotonin (5HT2) and dopamine (D2) receptor antagonist.

描述信息

参考文献

PubChem文献

数据源提供

• http://en.wikipedia.org/wiki/Quetiapine

• Eur. Pat., 1987, ICI Americas, 240 228; CA, 108, 37876q, (synth, pharmacol)

• Campbell, A. et al., Psychopharmacology (Berlin), 1991, 103, 323, (pharmacol)

• Goldstein, J.M., Drugs of Today (Barcelona), 1999, 35, 193-210

• Pullen, R.H. et al., J. Chromatogr., 1992, 573, 49, (hplc, gc-ms)

• Saller, C.F. et al., Psychopharmacology (Berlin), 1993, 112, 285; 293; 299, (pharmacol)

• Martindale, The Extra Pharmacopoeia, 32nd edn., Pharmaceutical Press, 1999, 690

• Warawa, E.J. et al., J. Med. Chem., 2001, 44, 372-389, (synth, pharmacol)

参考文献

生物活性

PubChem BioAssay

生物活性

名称和标识

别名

IUPAC标准名

IUPAC传统名

API名称

Quetiapine hemifumarate

数据登录号

CAS号

MDL号

PubChem SID

PubChem CID

DrugBank ID

化合物性质

产品相关信息

成盐信息

Fumarate

0.5 Fumarate

Empirical Formula (Hill Notation)

C21H25N3O2S · 0.5C4H4O4

纯度

≥98% (HPLC)

应用领域

Antipsychotic and neuroleptic agent

理化性质

外观

white to off-white powder

溶解度

DMSO: >10 mg/mL

药理学性质

生物活性机理

Specifically the D1 and D2 dopamine, the alpha 1 adrenoreceptor and alpha 2 adrenoreceptor, and 5-HT1A and 5-HT2 serotonin receptor

Antagonist of dopamine and serotonin receptors

描述信息

Selleck Chemicals

S1763

Sigma Aldrich

Q3638

Biochem/physiol Actions
Quetiapine hemifumarate is an atypical antipsychotic, a combined serotonin (5HT2) and dopamine (D2) receptor antagonist.

参考文献

PubChem文献

数据源提供

• http://en.wikipedia.org/wiki/Quetiapine

• Eur. Pat., 1987, ICI Americas, 240 228; CA, 108, 37876q, (synth, pharmacol)

• Campbell, A. et al., Psychopharmacology (Berlin), 1991, 103, 323, (pharmacol)

• Goldstein, J.M., Drugs of Today (Barcelona), 1999, 35, 193-210

• Pullen, R.H. et al., J. Chromatogr., 1992, 573, 49, (hplc, gc-ms)

• Saller, C.F. et al., Psychopharmacology (Berlin), 1993, 112, 285; 293; 299, (pharmacol)

• Martindale, The Extra Pharmacopoeia, 32nd edn., Pharmaceutical Press, 1999, 690

• Warawa, E.J. et al., J. Med. Chem., 2001, 44, 372-389, (synth, pharmacol)

生物活性

PubChem BioAssay

化合物信息

ID:72798