통계

Ponalrestat

HCID 5278

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 72702-95-5
표준 SMILES: O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIKey: LKBFFDOJUKLQNY-UHFFFAOYSA-N
분자식: C17H12BrFN2O3
평균 분자량: 391.2 g/mol
단동위원소 질량: 390.00153

개요

2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxo-1-phthalazinyl]acetic acid is a member of phthalazines.

이름 및 식별자

우선 이름: Ponalrestat
IUPAC: 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
현지명: 통계
영어명: STATIL
분자식: C17H12BrFN2O3
분자량: 391.19

이름 및 동의어

PONALRESTAT72702-95-5PonalrestatumICI-128436DTXSID1045665ICI 128,4362CV0A5G64E3-(4-Bromo-2-fluorobenzyl)-3,4-dihydro-4-oxo-1-phthalazineacetic acidDTXCID9025665RefChem:9298693-(4-bromo-2-fluorobenzyl)-3,4-dihydro-4-oxo-3H-phthalazin-1-ylacetic acidstatil

이름 더 보기

통계ICI-plcPonalrestat (MK-538Ponalrestat - Bio-X ?Ponalrestat, 10 mM in DMSO[3-(4-BROMO-2-FLUOROBENZYL)-4-OXO-3H-PHTHALAZIN-1-YL]ACETIC ACIDPonalrestat Statil

2-(3-(4-bromo-2-fluorobenzyl)-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acidC17H12BrFN2O3MFCD002041172-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acidSpecPlus_000843MK-538Ponalrestat (USAN/INN)CHEMBL7679

데이터베이스 식별자

CAS: 72702-95-5
PubChem CID: 5278
DTXSID: DTXSID1045665
ChEMBL: CHEMBL7679
ChEBI: CHEBI:93199
UNII: 2CV0A5G64E
Nikkaji: J22.229A

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 70 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 24
형식 전하: 0
복잡도: 542

실험 및 물리화학적 성질

LogP2.68

물리화학적 성질

녹는점: 184 · 184-186℃ (DEC.)
밀도: 1.6 · 1.60
저장 조건: Store at RT
용해도: 2 mg/mL; · DMF: 2 mg/mL; DMSO: 2 mg/mL; Ethanol: 2 mg/mL; PBS (pH 7.2): 0.2 mg/mL
물리적 상태: 결정성 고체
색상: White to off-white
InChI: InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)
InChIKey: LKBFFDOJUKLQNY-UHFFFAOYSA-N
SMILES: C12C=CC=CC=1C(=O)N(CC1=CC=C(Br)C=C1F)N=C2CC(=O)O

안전 및 규제

안전 데이터

wgk: WGK 3
risk_code: 36/37/38
safety_code: 26-36/37/39
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Substances which lower blood glucose levels.

응용 분야 · 2건

개요Statil is an aldose reductase inhibitor that blocks the conversion of glucose to sorbitol. It demonstrates selectivity for aldose reductase 2 over aldose reductase 1 with Ki values of 7.7 nM and 60 μM, respectively. Statil has been shown to prevent diabetes-induced alterations of the cardiovascular system in 14-day streptozotocin-diabetic rats. Aldose reductase inhibition by statil has also been used to impair the synthesis of prostaglandin F2α by human cultured preadipocytes.

용도Statil is a knon aldose reductase inhibitor which blocks the conversion of glucose to sorbitol. In addition it suppresses cell cancer growth

상·하류 제품 정보

상류 원료

4-Bromo-2-fluorobenzyl bromide (4-OXO-3,4-DIHYDRO-PHTHALAZIN-1-YL)-아세트산에틸에스테르

공급사58 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

Aladdin Scientific[email protected]

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