기본 정보
- 표준 SMILES
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O- InChIKey
VGGGPCQERPFHOB-RDBSUJKOSA-N- 분자식
- C16H24N2O4
- 평균 분자량
- 308.37 g/mol
- 단동위원소 질량
- 308.17360725
이름 및 식별자
- 우선 이름
- Ubenimex
- IUPAC
- (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
- 영어명
- Bestatin hydrochloride
- 분자식
- C16H25ClN2O4
- 분자량
- 344.83
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
58970-76-6、65391-42-6- PubChem CID
- 72172
- DTXSID
DTXSID301369975- ChEMBL
CHEMBL29292- UNII
- I0J33N5627
- EC Number
- 261-529-2
- Nikkaji
- J12.831G
물성
구조 계산 물성
- XLogP
- -1
- 극성 표면적
- 113 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 367
물리화학적 성질
- 녹는점
- 216 · 216-218 °C
- 저장 조건
- 2 · 2-8°C
- 용해도
- 2 O: · H2O: 25 mg/mL, 투명, 무색
- 물리적 상태
- 백색 내지 회백색 분말.
- 색상
- 하얀색
- 생물학적 소스
- synthetic (organic)
- 수용성
- 물(4 mg/ml, 따뜻한), DMSO(>25 mg/ml), 메탄올, 아세트산, 디메틸 포름아미드 및 100% 에탄올에 용해됩니다.
- BRN
- 4628066 · 4628066
- 안정성
- 1 · 최대 1개월 동안 -20°에서 DMSO, 증류수 또는 에탄올에 보관하십시오.
- InChI
- 1S/C16H24N2O4.ClH/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11;/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22);1H/t12-,13+,14+;/m1./s1
- InChIKey
- XGDFITZJGKUSDK-UDYGKFQRSA-N
- SMILES
- O=C(N[C@@H](CC(C)C)C(O)=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1.Cl[H]
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
안전 데이터
- wgk
- 3
- HS 번호
- 29242995
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn
- safety_code
- 22-24/25-36-26
- F 고인화성물질
- 3-10
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity.
Chemical substances, produced by microorganisms, inhibiting or preventing the proliferation of neoplasms.
Biologically active substances whose activities affect or play a role in the functioning of the immune system.
Compounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES).
Agents used to treat AIDS and/or stop the spread of the HIV infection. These do not include drugs used to treat symptoms or opportunistic infections associated with AIDS.
Substances that inhibit the growth or reproduction of BACTERIA.
응용 분야
용도competitive aminopeptidase B inhibitor
일반 설명Chemical structure: amino acid derivatives
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