기본 정보
- 표준 SMILES
O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1- InChIKey
IPOKCKJONYRRHP-UHFFFAOYSA-N- 분자식
- C17H15N3O6
- 평균 분자량
- 357.32 g/mol
- 단동위원소 질량
- 357.0960852
개요
Balsalazide is a monohydroxybenzoic acid consisting of 5-aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-beta-alanine via an azo bond. It has a role as a non-steroidal anti-inflammatory drug, an anti-ulcer drug, a prodrug and a gastrointestinal drug. It is a conjugate acid of a balsalazide(2-).
이름 및 식별자
- 우선 이름
- 5-((4-((2-Carboxyethyl)carbamoyl)phenyl)diazenyl)-2-hydroxybenzoic acid
- IUPAC
- 5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
- 영어명
- Balsalazide
- 분자식
- C17H15N3O6
- 분자량
- 357.32
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
80573-04-2- PubChem CID
- 54585
- DTXSID
DTXSID50861027- ChEMBL
CHEMBL1208641- ChEBI
CHEBI:267413- UNII
- P80AL8J7ZP
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 149 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 545
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 254 · 254-255C
- 끓는 점
- 729.6 · 729.6±60.0 °C(Predicted)
- 밀도
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- 증기압
- 0 Pa · 0Pa at 20℃
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 2.97 · 2.97±0.10(Predicted)
- 색상
- 노란색에서 베이지색
- InChI
- InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+
- InChIKey
- IPOKCKJONYRRHP-FMQUCBEESA-N
- SMILES
- C(O)(=O)C1=CC(/N=N/C2=CC=C(C(NCCC(O)=O)=O)C=C2)=CC=C1O
- LogP
- 1 at · 1 at 25℃ and pH7.5
- EPA
- 5 · Benzoic acid, 5-[(1E)-2-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]diazenyl]-2-hydroxy- (80573-04-2)
화학적 성질
Yellow Solid
화학 및 산업
약리 정보
Pharmacodynamics
Balsalazide is a prodrug that has little or no pharmacologic activity until it is enzymatically cleaved in the colon to produce mesalamine (5-aminosalicylic acid), an anti inflammatory drug indicated for the treatment of mildly to moderately active ulcerative colitis. Balsalazide disodium is delivered intact to the colon where it is cleaved by bacterial azoreduction to release equimolar quantities of mesalamine, which is the therapeutically active portion of the molecule, and the intert 4-aminobenzoyl-(beta)-alanine. As a result, the spectrum of pharmacologic activity of balsalazide is similar to that of mesalamine.
Mechanism of Action
The mechanism of action of 5-aminosalicylic acid is unknown, but appears to exert its anti-inflammatory effects locally (in the GI tract) rather than systemically. Mucosal production of arachidonic acid metabolites, both through the cyclooxygenase pathways (catalyzes the formation of prostaglandin precursors from arachidonic acid), and through the lipoxygenase pathways (catalyzes the formation of leukotrienes and hydroxyeicosatetraenoic acids from arachidonic acid and its metabolites), is increased in patients with chronic inflammatory bowel disease. Therefore, it is possible that 5-aminosalicylic acid diminishes inflammation by blocking production of arachidonic acid metabolites in the colon through both the inhibition of cyclooxygenase and lipoxygenase.
Absorption, Distribution and Excretion
Low and variable, intact balsalazide is poorly absorbed systemically.
The products of the azoreduction of this compound, 5-ASA and 4-aminobenzoyl-ß-alanine, and their N-acetylated metabolites have been identified in plasma, urine and feces. Following single-dose administration of 2.25 g COLAZAL (three 750 mg capsules) under fasting conditions in healthy subjects, mean urinary recovery of balsalazide, 5-ASA, and N-Ac-5-ASA was 0.20%, 0.22% and 10.2%, respectively.
응용 분야
개요Balsalazide is a prodrug form of 5-aminosalicylic acid (5-ASA; ). It is cleaved by bacterial azoreductases in the intestinal lumen to release 5-ASA. Balsalazide (600 mg/kg per day) decreases IL-2 levels and increases IL-6 levels in the serum and colonic mucosa membrane, as well as decreases micro- and macroscopic colonic damage, in a rat model of colitis induced by 2,4-dinitrochlorobenzene (DNCB). Formulations containing balsalazide have been used in the treatment of ulcerative colitis.
용도An analogue of Sulfasalazine, A prodrug of 5-Aminosalicylic Acid
상·하류 제품 정보
상류 원료
공급사50 곳
추가 설명
정의ChEBI: A monohydroxybenzoic acid consisting of 5-aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-beta-alanine via an azo bond.
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