기본 정보
- CAS
1069498-96-9- 표준 SMILES
CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc(NC(C)=O)cc2)CC1- InChIKey
VUXRYYSKTWDPLO-UHFFFAOYSA-N- 분자식
- C25H32N2O3
- 평균 분자량
- 408.5 g/mol
- 단동위원소 질량
- 408.24129289
이름 및 식별자
- 우선 이름
- Ethyl 1-((4-acetamidophenyl)methyl)-4-(2-phenylethyl)piperidine-4-carboxylate
- IUPAC
- ethyl 1-[(4-acetamidophenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
- 영어명
- ML335
- 분자식
- C25H32N2O3
- 분자량
- 408.53
이름 및 동의어
ethyl 1-[(4-acetamidophenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylateethyl 1-((4-acetamidophenyl)methyl)-4-(2-phenylethyl)piperidine-4-carboxylateRefChem:9212381069498-96-9ML-335CYM51010ethyl 1-[4-(acetylamino)benzyl]-4-(2-phenylethyl)piperidine-4-carboxylateMLS001000244SMR000495779Ethyl 1-(4-acetamidobenzyl)-4- phenethylpiperidine-4-carboxylateEthyl 1-(4-acetamidobenzyl)-4-phenethylpiperidine-4-carboxylateMLS004712024
이름 더 보기
ML335CID23723457ML 335,ML335CYM51010(ML335)1-[[4-(Acetylamino)phenyl]methyl]-4-(2-phenylethyl)-4-Piperidinecarboxylic acid ethyl ester4-Piperidinecarboxylic acid, 1-[[4-(acetylamino)phenyl]methyl]-4-(2-phenylethyl)-, ethyl ester
orb1704356CHEMBL1612697phenethylpiperidine-4-carboxylateSCHEMBL29680162BDBM83396cid_23723457C25H32N2O3Ethyl 1-(4-acetamidobenzyl)-4-
데이터베이스 식별자
- CAS
1069498-96-9- PubChem CID
- 23723457
- ChEMBL
CHEMBL1612697- EC Number
- 808-485-8
- Nikkaji
- J3.217.740I
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 58.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 543
물리화학적 성질
- 저장 조건
- 2 · 2-8°C
- 용해도
- 10 mg/mL, · DMSO: 용해성10mg/mL, 투명
- 물리적 상태
- 가루
- 색상
- 흰색에서 베이지색
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 39 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
- risk_code
- 22
- hazard_code
- Xn
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요The μ-opioid receptor (OPRM1) is the primary site of action for morphine and other opioids associated with the treatment of pain. The occupancy of δ-opioid receptors (OPRD1) by antagonists has been shown to enhance OPRM1 binding and signaling activity. Because heteromerization of OPRM1 and OPRD1 is thought to be a potential mechanism by which this occurs, compounds are being sought that selectively activate OPRM1-OPRD1 heterodimerization while alleviating the unwanted effects associated with prolonged opiate use. ML-335 is the first identified agonist for OPRM1-OPRD1 heterodimerization (EC50 = 403 nM) that demonstrates selectivity over the individual OPRM1 and OPRD1 receptors and the serotonin HT5A receptor (EC50s = 14.9, 1.1, and >40 μM, respectively).
용도ML-335 is an agonist for μ-opioid receptor (OPRM1)- δ-opioid receptors (OPRD1) heterodimerization.
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