MK 886
기본 정보
- CAS
118414-82-7- 표준 SMILES
CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1- InChIKey
QAOAOVKBIIKRNL-UHFFFAOYSA-N- 분자식
- C27H34ClNO2S
- 평균 분자량
- 472.1 g/mol
- 단동위원소 질량
- 471.19987801
개요
3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid is a member of the class of indoles that is 1H-indole substituted by a isopropyl group at position 5, a tert-butylsulfanediyl group at position 3, a 4-chlorobenzyl group at position 1 and a 2-carboxy-2-methylpropyl group at position 2. It acts as an inhibitor of arachidonate 5-lipoxygenase. It has a role as an antineoplastic agent, a leukotriene antagonist and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of indoles, a monocarboxylic acid, an aryl sulfide and a member of monochlorobenzenes.
이름 및 식별자
- 우선 이름
- MK 886
- IUPAC
- 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
- 영어명
- MK-886
- 분자식
- C27H34ClNO2S
- 분자량
- 472.08
이름 및 동의어
118414-82-7MK-886MK 886MK8863-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acidL-663,536CGS-81585080626SQ8CL-663536J328.555CDTXSID50410671-((4-Chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha,alpha-dimethyl-5-(1-methylethyl)-1H-indole-2-propanoic acid
이름 더 보기
MK866CS-1988MK-886 (Base)MK 886 - Bio-X ?MK-886 (L-663,536)MK-886 (Free Base)MK-886, 10 mM in DMSO
1H-Indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha,alpha-dimethyl-5-(1-methylethyl)-3-(3-tert-butylsulfanyl-1-((4-chlorophenyl)methyl)-5-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acidRefChem:925952DTXCID30210671-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha, alpha-dimethyl-5-(1-methylethyl)-1h-indole-2-propanoic acid1H-indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha, alpha-dimethyl-5-(1-methylethyl)-3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-isopropyl-1H-indol-2-yl)-2,2-dimethylpropanoic acidMFCD00876710
물성
구조 계산 물성
- XLogP
- 7.6
- 극성 표면적
- 67.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 638
물리화학적 성질
- 녹는점
- 295 · 295-297°C
- 저장 조건
- 2 · Sealed in dry,2-8°C
- 용해도
- 32 mg/mL · DMSO: 32mg/mL
- 물리적 상태
- 백색 고체.
- 색상
- 하얀색
- 안정성
- 2 · 최대 2개월 동안 -20°C에서 DMSO 또는 에탄올에 보관하세요
- InChI
- 1S/C27H34ClNO2S/c1-6-7-14-32-25-22-15-20(18(2)3)10-13-23(22)29(17-19-8-11-21(28)12-9-19)24(25)16-27(4,5)26(30)31/h8-13,15,18H,6-7,14,16-17H2,1-5H3,(H,30,31)
- InChIKey
- CBNCIYNCWVGEKJ-UHFFFAOYSA-M
- SMILES
- N1(CC2=CC=C(Cl)C=C2)C(CC(C)(C)C([O-])=O)=C(SC(C)(C)C)C2C=C(C(C)C)C=CC1=2.[Na+]
화학적 성질
White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationCompounds that bind to and inhibit that enzymatic activity of LIPOXYGENASES. Included under this category are inhibitors that are specific for lipoxygenase subtypes and act to reduce the production of LEUKOTRIENES.
응용 분야
용도MK-886 is a potent and selective inhibitor of FLAP and Cox-1.
추가 설명
정의ChEBI: A member of the class of indoles that is 1H-indole substituted by a isopropyl group at position 5, a tert-butylsulfanediyl group at position 3, a 4-chlorobenzyl group at position 1 and a 2-carboxy-2-methylpropyl group at pos tion 2. It acts as an inhibitor of arachidonate 5-lipoxygenase.
관련 반응
11건
화합물 노트
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