CAS 599-79-1|2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID|Azulfidine|W-T Sasp Oral|Salazosulfapyridine|Salazopyrin EN-Tabs|PMS-Sulfasalazine|2-hydroxy-5-[(E)-2-{4-[(pyridin-2-...

基本信息

化学结构

分子式

C₁₈H₁₄N₄O₅S

分子量

398.39256

精确质量

398.06849057

电荷

InChI

InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+

InChIKey

NCEXYHBECQHGNR-QZQOTICOSA-N

Canonic Smiles

OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O

Isomeric Smiles

c1(S(=O)(=O)Nc2ccccn2)ccc(cc1)/N=N/c1cc(c(cc1)O)C(=O)O

计算属性

JChem

LogD (pH = 7.4)

0.25

LogD (pH = 5.5)

1.97

Log P

4.25

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

3.23

极化表面积

141.31

极化性

39.69

摩尔折射率

104.60

LOG S

-4.21

数据来源

名称和标识

别名

2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACIDSulphasalazineSulfasalazineSulfasalazin5-(p-(2-Pyridinylsulfamoyl)Phenylazo)Salicylic Acid5-[4-(2-Pyridylsulfamoyl)phenylazo]salicylic acidSulfasalazine (Azulfidine)柳氮磺胺吡啶Salazopyrin5-[对-(2-吡啶胺磺酰基)苯]偶氮水杨酸SulfasalazineAzulfidine2-hydroxy-5-(2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl)benzoic acidNSC 6672195-[p-(2-Pyridylsulfamyl)phenylazo]salicylic AcidNSC 2037302-Hydroxy-5-[[4-[(2-pyridinylamino)sulfonyl]phenyl]azo]benzoic AcidColo-Pleon5-[[p-(2-Pyridylsulfamoyl)phenyl]azo]salicylic AcidSalazopyridinSalicylazosulfapyridineSalazosulfapyridinSalazopyrineSalisulfBenzosulfaAzopyrineAzulfidine ENSalazosulfapyridineAzopyrinReupirin5-(4-(2-Pyridylsulfamoyl)phenylazo)-2-hydroxybenzoic acidSalazosulfapyridine5-(p-(2-Pyridylsulfamyl)phenylazo)salicylic acid4-(Pyridyl-2-amidosulfonyl)-3'-carboxy-4'-hydroxyazobenzeneSalicylazosulfapyridine5-((p-(2-Pyridylsulfamoyl)phenyl)azo)salicylic acid2-Hydroxy-5-[4-(pyridin-2-ylsulfamoyl)-phenylazo]-benzoic acid2-Hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)benzoic acidsulfasalazineSulfasalazine

商标名

AzulfidineW-T Sasp OralSalazosulfapyridineSalazopyrin EN-TabsPMS-SulfasalazineAzopyrineBenzosulfaSalazosulfapyridinColo-PleonSalazopyridinAzopyrinSalazopiridazinAsulfidineAlti-SulfasalazineSalicylazosulfapyridineSalisulfAzlufidine EN-TabsReupirinPms-Sulfasalazine E.C.S.A.S. Enteric-500SalazopyrinAzulfidine EN-TabsRorasulSulcolonAccucol

IUPAC标准名

2-hydroxy-5-[(E)-2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid 2-hydroxy-5-(2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl)benzoic acid 2-hydroxy-5-[(1E)-2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid

IUPAC传统名

sulfasalazine @sulfasalazine 2-hydroxy-5-(2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl)benzoic acid

API名称

Sulfasalazine

国际非专利药品(INN)

sulfasalazineSalazosulfapyridinumSulfasalazinaSalazosulfapiridinaSulfasalazinum

名称和标识

数据登录号

EC号

MDL号

CAS号

Beilstein号

PubChem CID

PubChem SID

4650545116096413785164696

DrugBank ID

DB00795

PubMed文献链接

1738657024345481524821014981898163221111158722311485124113623297720170

Reaxys Registry

IEDB Database

BKMS React数据库

PDBeChem数据库

CompTox数据库

PDB数据库

6g0g5acl6r7s4j7x7er813gs

BRENDA Ligand数据库

CHEMBL

BindingDB数据库

Gmelin ID

SureChEMBL数据库

KEGG ID

BRENDA数据库

2.1.1.672.7.7.651.1.1.1413.4.19.92.7.2.3

CHEBI ID

CHEBI:9334CHEBI:101223

KEGG DRUG Database

D00448

SABIO-RK数据库

ArrayExpress (Gene Expression Altlas)

E-MEXP-874

专利号

US2396145

ACToR数据库

599-79-1

数据登录号

化合物性质

药理学性质

作用靶点

Others

化合物性质

分子相关蛋白质

分子图谱

暂无数据

点击上传数据

描述信息

DrugBank

DB00795

Drug Groups

approved

Description

A drug that is used in the management of inflammatory bowel diseases. Its activity is generally considered to lie in its metabolic breakdown product, 5-aminosalicylic acid (see mesalamine) released in the colon. (From Martindale, The Extra Pharmacopoeia, 30th ed, p907)

Indication

For the treatment of Crohn's disease and rheumatoid arthritis as a second-line agent.

Pharmacology

Sulfasalazine is an anti-inflammatory indicated for the treatment of ulcerative colitis and rheumatoid arthritis.

Affected Organisms

Humans and other mammals

Half Life

5-10 hours

Elimination

The majority of 5-ASA stays within the colonic lumen and is excreted as 5-ASA and acetyl-5-ASA with the feces.

Distribution

* 7.5 ± 1.6 L

Clearance

* 1 L/h [IV administration]

External Links

• [Wikipedia]

• [RxList]

• [Drugs.com]

DB08518

Drug information: experimental

MP Biomedicals

02191144

Purity: ~95%

Sigma Aldrich

S0883

包装
10, 50, 100 g in glass bottle

TRC

S699084

Sulfasalazine is an anti-inflammatory (gastrointestinal). Sulfasalazine has been used in granulomatous colitis.

ChEBI

CHEBI:9334

An azobenzene consisting of diphenyldiazene having a carboxy substituent at the 4-position, a hydroxy substituent at the 3-position and a 2-pyridylaminosulphonyl substituent at the 4'-position.

描述信息

参考文献

PubChem文献

数据源提供

• McDonnell, J.P., et al.: Anal. Profiles Drug Subs., 5, 515 (1972)

• Schroder, H., et al.: Clin. Pharmacol. Ther.,13, 539 (1972)

• Klotz, U., et al.: Clin. Pharmacokinet.,10, 285 (1972)

参考文献

生物活性

PubChem BioAssay

生物活性

名称和标识

别名

商标名

IUPAC标准名

IUPAC传统名

sulfasalazine @sulfasalazine 2-hydroxy-5-(2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl)benzoic acid

API名称

Sulfasalazine

国际非专利药品(INN)

sulfasalazineSalazosulfapyridinumSulfasalazinaSalazosulfapiridinaSulfasalazinum

数据登录号

EC号

MDL号

CAS号

Beilstein号

PubChem CID

PubChem SID

4650545116096413785164696

DrugBank ID

DB00795

PubMed文献链接

1738657024345481524821014981898163221111158722311485124113623297720170

Reaxys Registry

IEDB Database

BKMS React数据库

PDBeChem数据库

CompTox数据库

PDB数据库

6g0g5acl6r7s4j7x7er813gs

BRENDA Ligand数据库

CHEMBL

BindingDB数据库

Gmelin ID

SureChEMBL数据库

KEGG ID

BRENDA数据库

2.1.1.672.7.7.651.1.1.1413.4.19.92.7.2.3

CHEBI ID

CHEBI:9334CHEBI:101223

KEGG DRUG Database

D00448

SABIO-RK数据库

ArrayExpress (Gene Expression Altlas)

专利号

ACToR数据库

描述信息

DB00795

Drug Groups

approved

Description

Indication

For the treatment of Crohn's disease and rheumatoid arthritis as a second-line agent.

Pharmacology

Sulfasalazine is an anti-inflammatory indicated for the treatment of ulcerative colitis and rheumatoid arthritis.

Affected Organisms

Humans and other mammals

Half Life

5-10 hours

Elimination

The majority of 5-ASA stays within the colonic lumen and is excreted as 5-ASA and acetyl-5-ASA with the feces.

Distribution

* 7.5 ± 1.6 L

Clearance

* 1 L/h [IV administration]

External Links

• [Wikipedia]

• [RxList]

• [Drugs.com]

DB08518

Drug information: experimental

MP Biomedicals

02191144

Purity: ~95%

Sigma Aldrich

S0883

包装
10, 50, 100 g in glass bottle

TRC

S699084

Sulfasalazine is an anti-inflammatory (gastrointestinal). Sulfasalazine has been used in granulomatous colitis.

ChEBI

CHEBI:9334

An azobenzene consisting of diphenyldiazene having a carboxy substituent at the 4-position, a hydroxy substituent at the 3-position and a 2-pyridylaminosulphonyl substituent at the 4'-position.

参考文献

PubChem文献

数据源提供

• McDonnell, J.P., et al.: Anal. Profiles Drug Subs., 5, 515 (1972)

• Schroder, H., et al.: Clin. Pharmacol. Ther.,13, 539 (1972)

• Klotz, U., et al.: Clin. Pharmacokinet.,10, 285 (1972)

生物活性

PubChem BioAssay

化合物性质

药理学性质

作用靶点

Others

化合物信息

ID:674