펩스타틴

Pepstatin

HCID 5478883

기본 정보

CAS: 26305-03-3
표준 SMILES: CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-N
분자식: C34H63N5O9
평균 분자량: 685.9 g/mol
단동위원소 질량: 685.4625786

개요

Pepstatin A is a pentapeptide isolated from Streptomyces testaceus. It is a potent inhibitor of aspartyl proteases. It has a role as an EC 3.4.23.* (aspartic endopeptidase) inhibitor and a bacterial metabolite. It is a secondary carboxamide and a pentapeptide. It is a conjugate acid of a pepstatin A(1-).

이름 및 식별자

우선 이름: Pepstatin
IUPAC: (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
현지명: 펩스타틴
영어명: pepstatin
분자식: C34H63N5O9
분자량: 685.89212

이름 및 동의어

pepstatinPepstatin A26305-03-3PepstatinePepstatinaAhpatinin CPepstatinumProcidin S 735APepsin inhibitor S 735ADTXSID7046095V6Y2T27Q1UNSC-272671

이름 더 보기

펩스타틴Ccris 3603Pepstatin (van)

CHEBI:7989(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acidDTXCID5026095N-Isovaleryl-L-valyl-L-valyl-3-hydroxy-6-methyl-gamma-aminoheptanoyl-L-alanyl-3-hydroxy-6-methyl-gamma-aminoheptanoic acidNSC272671(3S,4S)-3-hydroxy-4-(((2S)-2-(((3S,4S)-3-hydroxy-6-methyl-4-(((2S)-3-methyl-2-(((2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl)amino)butanoyl)amino)heptanoyl)amino)propanoyl)amino)-6-methylheptanoic acidRefChem:860129247-600-0

데이터베이스 식별자

CAS: 26305-03-3、39324-30-6
PubChem CID: 5478883
DTXSID: DTXSID7046095
ChEMBL: CHEMBL296588
ChEBI: CHEBI:7989
UNII: V6Y2T27Q1U
EC Number: 247-600-0
Nikkaji: J17.063A

물성

구조 계산 물성

XLogP: 3
극성 표면적: 223 Å²
수소 결합 공여자 수: 8
수소 결합 수용자 수: 9
회전 가능 결합 수: 22
무거운 원자 수: 48
형식 전하: 0
복잡도: 1,060

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Danger

H300 (33.3%): Fatal if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 1건

L-Alaninamide, N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-(1S)-1-(1S)-2-carboxy-1-hydroxyethyl-3-methylbutyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 2 (33.3%)

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Agents used in the treatment of malaria. They are usually classified on the basis of their action against plasmodia at different stages in their life cycle in the human. (From AMA, Drug Evaluations Annual, 1992, p1585)

Compounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES).