기본 정보
- CAS
37691-11-5- 표준 SMILES
CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](C=O)CCCN=C(N)N- InChIKey
SDNYTAYICBFYFH-TUFLPTIASA-N- 분자식
- C27H44N10O6
- 평균 분자량
- 604.7 g/mol
- 단동위원소 질량
- 604.34452916
개요
Antipain is a serine/cysteine protease inhibitor originally isolated from various strains of actinomycetes. Early studies investigated the potential for antipain to alter DNA damage and chromosomal aberrations in irradiated cells or those treated with chemical mutagens such as N-methyl-N'-nitro-N-nitrosoguanidine (MNNG). Antipain was used in 2010 to obtain a crystal structure of the Leishmania major oligopeptidase B (OPB), a serine protease that serves as a virulence factor in trypanosomatids. The binding of antipain to OPB has been used in molecular dynamic studies to identify other OPB inhibitors with more favourable pharmacodynamic and pharmacokinetic properties for potential development as anti-trypanosomatid drugs.
이름 및 식별자
- 우선 이름
- Antipain
- IUPAC
- (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid
- 영어명
- Antipain hydrochloride dihydrate
- 분자식
- C27H44N10O6
- 분자량
- 604.7
이름 및 동의어
Antipain37691-11-5DTXSID4095873347V479BE6LL-Valinamide, N2-(((1-carboxy-2-phenylethyl)amino)carbonyl)-L-arginyl-N-(4-((aminoiminomethyl)amino)-1-formylbutyl)-(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acidL-Valinamide, N2-[[(1-carboxy-2-phenylethyl)amino]carbonyl]-L-arginyl-N-[4-[(aminoiminomethyl)amino]-1-formylbutyl]-(2S)-2-(((2S)-5-(diaminomethylideneamino)-1-(((2S)-1-(((2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-1-oxopentan-2-yl)carbamoylamino)-3-phenylpropanoic acidRefChem:113237DTXCID301386630(2S)-2-((((1S)-4-carbamimidamido-1-(((1S)-1-(((2S)-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl)-2-methylpropyl)carbamoyl)butyl)carbamoyl)amino)-3-phenylpropanoic acid253-631-0
이름 더 보기
Aids006469Aids-006469PHE-ARG-VAL-ARG-CHOANTIPAIN ~10000 U/MG
물성
구조 계산 물성
- XLogP
- -2.7
- 극성 표면적
- 283 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 975
물리화학적 성질
- 밀도
- 1.38 · 1.38
- 저장 조건
- 20 °C · −20°C
- 산도 계수 (pKa)
- 3.84 · 3.84±0.10(Predicted)
- Specific Activity
- 50000 U/mg · >50000U/mg
- BRN
- 6837629 · 6837629
- InChIKey
- SDNYTAYICBFYFH-KTYMLHDXSA-N
- SMILES
- [H]C(=O)C(CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(C)C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- rtecs
- YV9350700
- F 고인화성물질
- 1-10
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationCompounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES).
응용 분야
일반 설명Chemical structure: peptide
공급사36 곳
北京华美互利生物化工010-56205725 · [email protected]
上海鸿肽生物科技有限公司15318089928 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
VDM Biochemicals0330-2528181 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
Creative Peptides[email protected]
太原百利恒康生物技术有限公司19135651983 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…