N-[(2S,3R)-3-アミノ-2-ヒドロキシ-4-フェニルブチリル]-L-ロイシン塩酸塩

Ubenimex

HCID 72172CAS 58970-76-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-RDBSUJKOSA-N
分子式: C16H24N2O4
平均分子量: 308.37 g/mol
単同位体質量: 308.17360725

名称と識別子

優先名称: Ubenimex
IUPAC: (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
現地名: N-[(2S,3R)-3-アミノ-2-ヒドロキシ-4-フェニルブチリル]-L-ロイシン塩酸塩
英語名: Bestatin hydrochloride
分子式: C16H25ClN2O4
分子量: 344.83

名称と別名

BestatinUbenimex58970-76-6NK-421UbenimexumNK 421I0J33N5627NSC-265489((2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl)-L-leucine(3-Amino-2-hydroxy-4-phenylbutanoyl)-L-leucine(S-(R*,S*))-N-(3-Amino-2-hydroxy-4-phenylbutyroyl)-L-leucineL-Leucine, N-(3-amino-2-hydroxy-1-oxo-4-phenylbutyl)-, (S-(R*,S*))-

名称をさらに表示

N-[(2S,3R)-3-アミノ-2-ヒドロキシ-4-フェニルブチリル]-L-ロイシン塩酸塩ウベニメクス塩酸塩 [生化学用]ベスタチン塩酸塩ベスタチン塩酸塩Bestatin.HCIBESTATIN HCLUbenimex HClUbenimex-d7 HClUbenimex hydrochlorideHYDROCHLORIDE,UbenimexBestatin HCl - Bio-X ?Wufenmei HydrochlorideBestatin hydrochlorideBestatin research grade

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acidNSC265489DTXSID4048430(2S)-2-(((2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl)amino)-4-methylpentanoic acidRefChem:9009613-amino-2-hydroxy-4-phenylbutyryl-L-leucine2-((3-amino-2-hydroxy-4-phenylbutanoyl)amino)-4-methylpentanoic acidDTXCID0028404

データベース識別子

CAS: 58970-76-6、65391-42-6
PubChem CID: 72172
DTXSID: DTXSID301369975
ChEMBL: CHEMBL29292
UNII: I0J33N5627
EC Number: 261-529-2
Nikkaji: J12.831G

物性

構造計算による物性

XLogP: -1
極性表面積: 113 Å²
水素結合供与体数: 4
水素結合受容体数: 5
回転可能結合数: 8
重原子数: 22
形式電荷: 0
複雑度: 367

物理化学的性質

融点: 216 · 216-218 °C
貯蔵温度: 2 · 2-8°C
溶解性: 2 O: · H2O: 25 mg/mL 無色透明
外見: 白色からオフホワイトの粉末。
色: 白い
由来生物: synthetic (organic)
水溶解度: 水 (4mg/ml、加温)、DMSO (>25mg/ml)、メタノール、酢酸、ジメチルホルムアミド、100% エタノールに可溶。
BRN: 4628066 · 4628066
安定性: 2 · 購入日から2年間安定です。 DMSO、蒸留水またはエタノールに溶解したこの溶液は、-20°C で 1 か月間保存できます。
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]
CAS データベース: 65391 · 65391-42-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

F: 3-10
wgk: 3
hs_code: 29242995
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 22-24/25-36-26
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological Classification · 6 件

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.

応用分野

使用competitive aminopeptidase B inhibitor

一般的な説明Chemical structure: amino acid derivatives

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