자르다베린

Zardaverine

HCID 5723CAS 101975-10-4

기본 정보

표준 SMILES: COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
InChIKey: HJMQDJPMQIHLPB-UHFFFAOYSA-N
분자식: C12H10F2N2O3
평균 분자량: 268.22 g/mol
단동위원소 질량: 268.06594862

개요

Zardaverine is a pyridazinone derivative in which pyridazin-3(2H)-one is substituted at C-6 with a 4-(difluoromethoxy)-3-methoxyphenyl group. It is a phosphodiesterase inhibitor, selective for PDE3 and 4. It has a role as a bronchodilator agent, a peripheral nervous system drug, an anti-asthmatic drug and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a pyridazinone and an organofluorine compound.

이름 및 식별자

우선 이름: Zardaverine
IUPAC: 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1H-pyridazin-6-one
현지명: 자르다베린
영어명: ZARDAVERINE
분자식: C12H10F2N2O3
분자량: 268.22

이름 및 동의어

zardaverine101975-10-4ZardaverinaZardaverinumDTXSID80425596-(4-(Difluoromethoxy)-3-methoxyphenyl)-3(2H)-pyridazinoneTQ358GWH6Y6-(4-(difluoromethoxy)-3-methoxyphenyl)pyridazin-3(2H)-oneDTXCID60225596-[4-(difluoromethoxy)-3-methoxyphenyl]pyridazin-3(2H)-oneCHEBI:465486-[4-(Difluoromethoxy)-3-methoxyphenyl]-3(2H)-pyridazinone

이름 더 보기

자르다베린ZARDAVENINE3-[4-(difluoromethoxy)-3-methoxy-phenyl]-1H-pyridazin-6-one3(2H)-Pyridazinone, 6-[4-(difluoromethoxy)-3-methoxyphenyl]-

6-(4-difluoromethoxy-3-methoxyphenyl)-3(2H)pyridazinoneRefChem:904808Zardaverine [INN]6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3-ONE6-(4-Difluoromethoxy-3-methoxyphenyl)-3(2H)-pyridazinoneCHEMBL3138423-[4-(difluoromethoxy)-3-methoxyphenyl]-1H-pyridazin-6-oneNCGC00016106-04

데이터베이스 식별자

CAS: 101975-10-4
PubChem CID: 5723
DTXSID: DTXSID8042559
ChEMBL: CHEMBL313842
ChEBI: CHEBI:46548
UNII: TQ358GWH6Y
Nikkaji: J326.154I

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 59.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 4
무거운 원자 수: 19
형식 전하: 0
복잡도: 398

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

밀도: 1.38 · 1.38±0.1 g/cm3(Predicted)
저장 조건: Store at RT
용해도: 100 mg/mL · DMSO : 100 mg/mL (372.83 mM; Need ultrasonic)
물리적 상태: 회백색 내지 황색 고체.
산도 계수 (pKa): 10.89 · 10.89±0.40(Predicted)
색상: White to light yellow
InChI: 1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)
InChIKey: HJMQDJPMQIHLPB-UHFFFAOYSA-N
SMILES: COc1cc(ccc1OC(F)F)C2=NNC(=O)C=C2

안전 및 규제

안전 데이터

wgk: 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Agents that cause an increase in the expansion of a bronchus or bronchial tubes.

Compounds which inhibit or antagonize the biosynthesis or actions of phosphodiesterases.

응용 분야

용도Zardaverine can selectively inhibitphosphodiesterase III (PDE III) from human platelets andphosphodiesterase IV (PDE IV) from human polymorphonuclear leucocytes (PMN).

상·하류 제품 정보

상류 원료

공급사40 곳

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

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

Aladdin Scientific[email protected]

武汉易泰科技有限公司上海分公司18930552037 · [email protected]

United Life Science020-82099279 18988941402 · [email protected]

추가 설명

정의ChEBI: A pyridazinone derivative in which pyridazin-3(2H)-one is substituted at C-6 with a 4-(difluoromethoxy)-3-methoxyphenyl group. It is a phosphodiesterase inhibitor, selective for PDE3 and 4.

연결된 노트

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